Mrv0541 02241209052D          

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M  END
> <DATABASE_ID>
CHEM028754

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

> <INCHI_KEY>
HKMBLJVHVBJAIH-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.47954580805492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxynonyl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
7.295473406333334

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.139604101039698

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.687926253569302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
178.0661

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purpureacin-1

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bullatanocin

> <CAS>
152323-84-7

> <SYNONYMS>
12,15-cis-Sylvaticin; Bullatalicin; Sylvaticin

$$$$