Mrv0541 02241208292D          

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M  END
> <DATABASE_ID>
CHEM030223

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCC(O)CCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28-36,39-41H,3-26H2,1-2H3

> <INCHI_KEY>
NWVGCWARKGPJIT-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.85808276130378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5,11-dihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
7.085332262

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.500804151907865

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89897834064421

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2737975143732951

> <JCHEM_POLAR_SURFACE_AREA>
122.52

> <JCHEM_REFRACTIVITY>
176.21320000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5,11-dihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Hydroxyasimicinone

> <CAS>
255900-36-8

$$$$