Mrv0541 05061309082D          

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M  END
> <DATABASE_ID>
CHEM030159

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39)

> <INCHI_KEY>
VOAJMYUEWCGJID-UHFFFAOYSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.8568

> <EXACT_MASS>
620.428818896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
72.14697845480988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.407559986999998

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.468518433123705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.799039540037931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083989003163154

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
168.89930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fasciculic acid A

> <CAS>
126906-00-1

$$$$