Mrv0541 05061309082D          

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M  END
> <DATABASE_ID>
CHEM030158

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)

> <INCHI_KEY>
SWRXIGFQDQTNKP-UHFFFAOYSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.8562

> <EXACT_MASS>
636.423733518

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
72.9488486873696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-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>
3.78

> <JCHEM_LOGP>
3.1767489199999965

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.46851841454431

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7990745165389077

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29498582711192156

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
170.41480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-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 B

> <CAS>
126882-55-1

$$$$