Mrv0541 02241210332D          

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   -1.4104   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6952    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8795    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029840

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(/C)C=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+

> <INCHI_KEY>
RHNFCIPJKSUUES-AWQFTUOYSA-N

> <FORMULA>
C30H44O2

> <MOLECULAR_WEIGHT>
436.6692

> <EXACT_MASS>
436.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.99642994476717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enal

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
6.9413549166666675

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.635198846136834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145505095388316

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
135.63079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ganoderal A

> <CAS>
104700-98-3

$$$$