Mrv0541 05061306342D          

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M  END
> <DATABASE_ID>
CHEM026956

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)CCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-8-16-29(38)18-11-13-20-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-14-12-19-30(39)17-10-7-5-6-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3

> <INCHI_KEY>
MFGFWXCTLLADHW-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.34539213523895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-8,13-dihydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
7.295473406333334

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432264445145954

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873467731392143

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9732797045172282

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
178.06609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-8,13-dihydroxytridecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Purpurenin

$$$$