Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:51:14 UTC |
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Update Date | 2021-09-26 22:58:49 UTC |
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HMDB ID | HMDB0248504 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Apalcillin |
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Description | Apalcillin belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Apalcillin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apalcillin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apalcillin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CNC4=C(N=CC=C4)C3=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36) |
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Synonyms | Not Available |
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Chemical Formula | C25H23N5O6S |
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Average Molecular Weight | 521.55 |
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Monoisotopic Molecular Weight | 521.136904655 |
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IUPAC Name | 3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1,4-dihydro-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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Traditional Name | 3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1H-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CNC4=C(N=CC=C4)C3=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O |
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InChI Identifier | InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36) |
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InChI Key | XMQVYNAURODYCQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Peptides |
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Alternative Parents | |
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Substituents | - Alpha peptide
- Penicillin
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- Naphthyridine
- Phenylacetamide
- Pyridine carboxylic acid or derivatives
- Penam
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Beta-lactam
- Heteroaromatic compound
- Vinylogous amide
- Tertiary carboxylic acid amide
- Thiazolidine
- Azetidine
- Secondary carboxylic acid amide
- Carboxamide group
- Lactam
- Thioether
- Organoheterocyclic compound
- Dialkylthioether
- Azacycle
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hemithioaminal
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Apalcillin,2TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4208.3 | Semi standard non polar | 33892256 | Apalcillin,2TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4075.5 | Standard non polar | 33892256 | Apalcillin,2TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 5544.8 | Standard polar | 33892256 | Apalcillin,2TMS,isomer #2 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4154.0 | Semi standard non polar | 33892256 | Apalcillin,2TMS,isomer #2 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4052.1 | Standard non polar | 33892256 | Apalcillin,2TMS,isomer #2 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 5616.2 | Standard polar | 33892256 | Apalcillin,2TMS,isomer #3 | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C | 4260.9 | Semi standard non polar | 33892256 | Apalcillin,2TMS,isomer #3 | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C | 4107.9 | Standard non polar | 33892256 | Apalcillin,2TMS,isomer #3 | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C | 5624.2 | Standard polar | 33892256 | Apalcillin,2TMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4190.6 | Semi standard non polar | 33892256 | Apalcillin,2TMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4082.0 | Standard non polar | 33892256 | Apalcillin,2TMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O | 5656.8 | Standard polar | 33892256 | Apalcillin,2TMS,isomer #5 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4282.2 | Semi standard non polar | 33892256 | Apalcillin,2TMS,isomer #5 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4113.2 | Standard non polar | 33892256 | Apalcillin,2TMS,isomer #5 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O | 5658.0 | Standard polar | 33892256 | Apalcillin,2TMS,isomer #6 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4223.3 | Semi standard non polar | 33892256 | Apalcillin,2TMS,isomer #6 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4084.4 | Standard non polar | 33892256 | Apalcillin,2TMS,isomer #6 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O | 5710.2 | Standard polar | 33892256 | Apalcillin,3TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4073.4 | Semi standard non polar | 33892256 | Apalcillin,3TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4099.4 | Standard non polar | 33892256 | Apalcillin,3TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 5273.4 | Standard polar | 33892256 | Apalcillin,3TMS,isomer #2 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4195.3 | Semi standard non polar | 33892256 | Apalcillin,3TMS,isomer #2 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4116.5 | Standard non polar | 33892256 | Apalcillin,3TMS,isomer #2 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 5295.5 | Standard polar | 33892256 | Apalcillin,3TMS,isomer #3 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4139.9 | Semi standard non polar | 33892256 | Apalcillin,3TMS,isomer #3 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4087.7 | Standard non polar | 33892256 | Apalcillin,3TMS,isomer #3 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 5362.4 | Standard polar | 33892256 | Apalcillin,3TMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4190.4 | Semi standard non polar | 33892256 | Apalcillin,3TMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O | 4141.1 | Standard non polar | 33892256 | Apalcillin,3TMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O | 5411.8 | Standard polar | 33892256 | Apalcillin,4TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4113.5 | Semi standard non polar | 33892256 | Apalcillin,4TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 4154.7 | Standard non polar | 33892256 | Apalcillin,4TMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C | 5064.6 | Standard polar | 33892256 | Apalcillin,2TBDMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4598.3 | Semi standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4456.2 | Standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=C[NH]C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 5587.9 | Standard polar | 33892256 | Apalcillin,2TBDMS,isomer #2 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4560.9 | Semi standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #2 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4424.8 | Standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #2 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 5655.2 | Standard polar | 33892256 | Apalcillin,2TBDMS,isomer #3 | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4685.5 | Semi standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #3 | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4456.0 | Standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #3 | CC1(C)SC2C(NC(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 5665.4 | Standard polar | 33892256 | Apalcillin,2TBDMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4582.7 | Semi standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4451.9 | Standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 5690.8 | Standard polar | 33892256 | Apalcillin,2TBDMS,isomer #5 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4698.9 | Semi standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #5 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4457.2 | Standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #5 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 5688.9 | Standard polar | 33892256 | Apalcillin,2TBDMS,isomer #6 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4656.4 | Semi standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #6 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4428.0 | Standard non polar | 33892256 | Apalcillin,2TBDMS,isomer #6 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 5742.2 | Standard polar | 33892256 | Apalcillin,3TBDMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4632.3 | Semi standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4650.6 | Standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #1 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=C[NH]C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 5361.8 | Standard polar | 33892256 | Apalcillin,3TBDMS,isomer #2 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4766.7 | Semi standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #2 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4621.4 | Standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #2 | CC1(C)SC2C(N(C(=O)C(NC(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 5374.5 | Standard polar | 33892256 | Apalcillin,3TBDMS,isomer #3 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4728.2 | Semi standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #3 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 4589.5 | Standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #3 | CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C | 5437.4 | Standard polar | 33892256 | Apalcillin,3TBDMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4764.6 | Semi standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 4652.0 | Standard non polar | 33892256 | Apalcillin,3TBDMS,isomer #4 | CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N(C(=O)C3=CN([Si](C)(C)C(C)(C)C)C4=CC=CN=C4C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O | 5489.7 | Standard polar | 33892256 |
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