Mrv0541 02241217002D          

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M  END
> <DATABASE_ID>
CHEM023577

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3

> <INCHI_KEY>
QAVQPBYIAQGAIO-UHFFFAOYSA-N

> <FORMULA>
C35H62O6

> <MOLECULAR_WEIGHT>
578.8632

> <EXACT_MASS>
578.454639716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.37187428992198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.52

> <JCHEM_LOGP>
9.179773130333334

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432266049871

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469486918406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148665094183956

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
165.5251

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Squamocin K

> <CAS>
161169-70-6

> <SYNONYMS>
Neoannonin; Squamocin I

$$$$