Mrv0541 02241219082D          

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M  END
> <DATABASE_ID>
CHEM030017

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-14-11-8-7-9-12-17-28(36)18-15-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

> <INCHI_KEY>
RVEYLRYYFXLLCT-UHFFFAOYSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.8626

> <EXACT_MASS>
594.449554338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.91417216386971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4,13-dihydroxy-13-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
7.793054603333332

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432265089250958

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469088860197

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2442604996724325

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
167.19460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4,13-dihydroxy-13-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxydesacetyluvaricin (incorr.)

$$$$