Mrv0541 02241215562D          

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M  END
> <DATABASE_ID>
CHEM032001

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)CCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-13-19-30(38)20-16-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-15-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3

> <INCHI_KEY>
XZNOZEYKFBKGEY-UHFFFAOYSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.36924601014925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
8.682191933333334

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432265247509324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.87346860915439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.273797087889252

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
176.39659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Motrilin

> <CAS>
138551-27-6

> <SYNONYMS>
Asiminecin

$$$$