Mrv1652305062021432D          

 34 37  0  0  1  0            999 V2000
    1.9075   -2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -0.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4658   -1.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7514   -1.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0369   -1.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2465   -0.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7514    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.5005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2465   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -2.3658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9518    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6299    2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372    2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -3.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -1.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  ISO  6  29   2  30   2  31   2  32   2  33   2  34   2
M  END
> <DATABASE_ID>
BMDB0109718

> <DATABASE_NAME>
bmdb

> <SMILES>
[2H]C1=C2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])C[C@]2(C)[C@H]2CC[C@]3(C)[C@H](CC[C@H]3[C@@H]2C1)C(C)CCCC(C)C

> <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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22-,23+,24-,25-,26-,27+/m0/s1/i9D,13D2,17D2,21D

> <INCHI_KEY>
HVYWMOMLDIMFJA-BWVJFHATSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
392.701

> <EXACT_MASS>
392.392526577

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.462742133171766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)(4,4,5,6,6,8-2H6)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)(4,4,5,6,6,8-2H6)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0109718

> <GENERIC_NAME>
Cholesterol-2,2,3,4,4,6-d6

$$$$