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
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   -2.1620   -1.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025650

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H](CCC(C)=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h21-24,27,31H,9-18H2,1-8H3/t21-,22+,23?,24?,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
GCZFZGBLBXBCJP-BGXCJGIWSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.10042226842239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,11R,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
7.572032942666667

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607023405

> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900568879626

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.4286

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,11R,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4alpha,14alpha,24-Trimethyl-cholesta-8(24)-dien-3beta-ol

$$$$