Mrv0541 02241212342D          

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   -2.8765   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1620   -1.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4476   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1248    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025651

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H](CCC(C)=C(C)C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,20-21,23-27,30H,8-9,11-17H2,1-7H3/t20-,21+,23?,24?,25?,26?,27+,28-,29+/m1/s1

> <INCHI_KEY>
KPIRFXVTLHBVFL-TXTDMRFKSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.950285952991365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.315643647333333

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.2201

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4alpha,24-Dimethylcholesta-7,24-dien-3beta-ol

$$$$