Mrv0541 02241222492D          

 32 35  0  0  1  0            999 V2000
   -1.5817    2.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2962    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    3.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5817    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    3.6195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8672    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    4.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479    5.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    4.6994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8312    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    3.6195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1528    3.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1528    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    5.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0608    5.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    5.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    5.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    4.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    5.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    4.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    4.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  1  0  0  0
 17 29  1  1  0  0  0
  8 30  1  6  0  0  0
 16 31  1  6  0  0  0
 13 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM034768

> <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-CJPSHIORSA-N

> <FORMULA>
C27H48

> <MOLECULAR_WEIGHT>
372.67

> <EXACT_MASS>
372.375601536

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
49.92472035495692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,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>
118.09699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5β-cholestane

> <JCHEM_VEBER_RULE>
1

> <NAME>
5beta-Cholestane

> <CAS>
481-20-9

$$$$