Mrv0541 02241222492D          

 32 35  0  0  0  0            999 V2000
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   -6.0180   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5891   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8746   -2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8746   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1602   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
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  7 30  1  6  0  0  0
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 13 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM034767

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
XIIAYQZJNBULGD-XWLABEFZSA-N

> <FORMULA>
C27H48

> <MOLECULAR_WEIGHT>
372.67

> <EXACT_MASS>
372.375601536

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.24632188276611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
8.905187039000003

> <ALOGPS_LOGS>
-7.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
118.09699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-cholestane

> <JCHEM_VEBER_RULE>
1

> <NAME>
5alpha-Cholestane

> <CAS>
481-21-0

> <SYNONYMS>
5-alpha-Cholestan

$$$$