Mrv0541 02241212542D          

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   -5.0163   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.8545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5873   -0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8729   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025822

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCC(CC)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23?,24-,25+,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
UULZCTIPCNJXAT-QYQVGQQXSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.909343679161886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
8.118193102666666

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
138.22369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-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>
24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol

$$$$