Mrv0541 02241212332D          

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   -4.0256   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3111   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5967   -0.3614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8822   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2612    2.1136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6901    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1191    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025823

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21?,22+,23+,25?,26?,27?,28+,29-/m1/s1

> <INCHI_KEY>
JZVFJDZBLUFKCA-AJJHRJHXSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.39490118098455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,15R)-14-[(2R,3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,15R)-14-[(2R,3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
24-Ethyl-5alpha-cholesta-7,22-dien-3beta-ol

$$$$