Mrv0541 05061306282D          

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M  END
> <DATABASE_ID>
HMDB0032326

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C2/[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCN2N3C(=O)N(C2=O)C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O8/c1-43-23-12-14-24(15-13-23)45-27-17-16-26(21-8-4-2-5-9-21)46-28(27)20-44-36-29-25-18-19-37-34(41)38(22-10-6-3-7-11-22)35(42)39(37)30(25)31(40)33-32(29)47-33/h2-17,25-28,30-33,40H,18-20H2,1H3/b36-29-/t25-,26+,27+,28-,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
JMHXWPSJVFXBGB-MHWGFBSGSA-N

> <FORMULA>
C35H34N4O8

> <MOLECULAR_WEIGHT>
638.6665

> <EXACT_MASS>
638.237664084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70649753809109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10Z,11R,13S,14S)-14-hydroxy-10-({[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxy}imino)-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.0²,⁶.0¹¹,¹³]tetradecane-3,5-dione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.445421933666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.413259314920989

> <JCHEM_PKA_STRONGEST_BASIC>
1.4418775084155446

> <JCHEM_POLAR_SURFACE_AREA>
125.90000000000002

> <JCHEM_REFRACTIVITY>
167.33019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10Z,11R,13S,14S)-14-hydroxy-10-({[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxy}imino)-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.0²,⁶.0¹¹,¹³]tetradecane-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0032326

> <GENERIC_NAME>
Hexyl heptanoate

> <SYNONYMS>
Heptanoic acid, hexyl ester

$$$$