Mrv0541 05061305552D          

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M  END
> <DATABASE_ID>
CHEM025275

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O

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

> <INCHI_KEY>
XJTBKNFACRAPEK-UHFFFAOYSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.8626

> <EXACT_MASS>
594.449554338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.3647415870354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(11-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
7.793054603333332

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432209762881385

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873407902092769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2738215021631722

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
167.19459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(11-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Squamocin B

> <CAS>
159934-23-3

$$$$