Mrv0541 05061310532D          

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M  END
> <DATABASE_ID>
CHEM032487

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC(O)=C(O)C=C3)=C1O)C2=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3

> <INCHI_KEY>
QDKLRKZQSOQWJQ-UHFFFAOYSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.8

> <EXACT_MASS>
602.360739332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.77208144514971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
9.140703430333332

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019856318540342

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.312386937071648

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3299479326262835

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
180.58400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Guttiferone E

> <CAS>
78824-30-3

$$$$