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  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
   -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
   -0.0186   -0.7445    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
    0.6958    0.4930    0.0000 C   0  0  2  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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    0.6958    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.7305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6958    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  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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  4 29  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM025653

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCC[C@@H](C)C1CCC2=C3CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3/t19-,20+,22?,23?,25?,26+,27-,28+/m1/s1

> <INCHI_KEY>
UIPYFONRKZTOIY-SDKOPQMHSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.8764823863292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
7.434204032333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.892587320281507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0961823061088687

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.82149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
4alpha-Methyl-5alpha-cholest-8(14)-en-3beta-ol

$$$$