Mrv0541 02241212352D          

 29 32  0  0  0  0            999 V2000
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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  0  0  0  0  0  0  0  0  0  0
   -1.4476   -1.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4476   -0.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7331   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7331    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1247   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    0.4930    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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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
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 12  7  1  0  0  0  0
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 25 27  1  0  0  0  0
  5 29  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM025659

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23?,25?,26+,27-/m1/s1

> <INCHI_KEY>
ONYPIMNXSARKFQ-SCGBYFLASA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.966664295811235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.069231206

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296376922321688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569647341764934

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.34989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
5alpha-Cholest-8(14)-en-3beta-ol

$$$$