Mrv0541 01251306312D          

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M  END
> <DATABASE_ID>
HMDB0038143

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
DQSNUOLMAKKASD-KUNOYEQWSA-N

> <FORMULA>
C27H36O10

> <MOLECULAR_WEIGHT>
520.5687

> <EXACT_MASS>
520.230847372

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.90414314451954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.1645097439999978

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.183365513644887

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.813932051453392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858029142829878

> <JCHEM_POLAR_SURFACE_AREA>
156.03

> <JCHEM_REFRACTIVITY>
125.95119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0038143

> <GENERIC_NAME>
Calamin

> <SYNONYMS>
Onguent de calamine

$$$$