Mrv1572004221603132D          

 36 38  0  0  1  0            999 V2000
   -2.5043    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -2.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -4.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -5.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    0.7453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2273   -3.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -5.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0680   -0.0797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6555   -1.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4823   -4.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4006   -0.5647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5712   -5.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -4.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -3.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -2.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -5.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -2.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -4.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 19  3  1  1  0  0  0
 19  9  1  0  0  0  0
 20  4  2  0  0  0  0
 21 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 24 19  1  1  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  1  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 23 28  1  6  0  0  0
 26 29  1  1  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 19 32  1  6  0  0  0
 23 33  1  1  0  0  0
 24 34  1  6  0  0  0
 25 35  1  6  0  0  0
 26 36  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016551

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(\C(\[H])=C1\CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCCC(C)C)=C1\C[C@@]([H])(O)C[C@]([H])(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
OFHCOWSQAMBJIW-GITLSTMWSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.647

> <EXACT_MASS>
400.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.73660324283661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5E)-5-{2-[(1R,3aS,4Z,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
5.821855681666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
124.69639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1α-hydroxypregnacalciferol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alfacalcidol

> <CAS>
41294-56-8

> <SYNONYMS>
alphacalcidol

$$$$