Mrv0541 02241215432D          

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M  END
> <DATABASE_ID>
CHEM029296

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCCC(O)CCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-12-19-24-33(40)35-25-26-36(44-35)34(41)28-32(39)23-18-14-13-17-22-31(38)21-16-11-9-10-15-20-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3

> <INCHI_KEY>
IFULYTAZAAQCHW-UHFFFAOYSA-N

> <FORMULA>
C37H68O7

> <MOLECULAR_WEIGHT>
624.9316

> <EXACT_MASS>
624.49650453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
79.01970577364258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{8,15,17-trihydroxy-17-[5-(1-hydroxyundecyl)oxolan-2-yl]heptadecyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
8.522597961999999

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.356485938155934

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.812546844145977

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2743089177357492

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
178.50160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{8,15,17-trihydroxy-17-[5-(1-hydroxyundecyl)oxolan-2-yl]heptadecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Asitrilobin D

$$$$