Mrv0541 02241207482D          

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   -3.7067   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1410    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1195    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4223    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026921

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-24,26H,1,8-18H2,2-7H3

> <INCHI_KEY>
RCXORQWZHHYMBR-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40250032136184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
7.9001285496666664

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.411882588284435

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.18599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
31-Norcyclolaudenone

> <CAS>
30452-60-9

> <SYNONYMS>
4-Epicyclomusalenone

$$$$