Mrv0541 02241218542D          

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    0.7141    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034671

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(C1CCC(C)(O)C2CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3

> <INCHI_KEY>
PXQFFMATXFLUPK-UHFFFAOYSA-N

> <FORMULA>
C28H42O7

> <MOLECULAR_WEIGHT>
490.6289

> <EXACT_MASS>
490.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94171810771151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-{1-[4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
7.0070424849999995

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.76755206619906

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.688077014154504

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3574850426025956

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
136.9206

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-{1-[4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Macrocarpal I

> <CAS>
179388-54-6

> <SYNONYMS>
Macrocarpal J

$$$$