Mrv1652310211605022D          

 31 33  0  0  1  0            999 V2000
    1.8799   -1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1826   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8326   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    0.3340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4970    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    1.2272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6530    0.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2661   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    4.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0799    4.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    4.7100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1238    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    5.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    4.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  6  0  0  0
 21 27  1  1  0  0  0
 12 28  1  6  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13097

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-7-22(19(2)3)11-10-20(4)26-14-15-27-23(9-8-16-29(26,27)6)12-13-24-17-25(30)18-28(31)21(24)5/h12-13,19-20,22,25-28,30-31H,5,7-11,14-18H2,1-4,6H3/b23-12+,24-13-/t20-,22-,25-,26-,27+,28+,29-/m1/s1

> <INCHI_KEY>
NWFOBODUYTUMNC-VPSCEVSQSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.08842146153768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
6.553443443000001

> <ALOGPS_LOGS>
-5.67

> <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>
133.846

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13097

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
1alpha-Hydroxyvitamin D5

> <SYNONYMS>
1-Hydroxyvitamin D5; 1alpha-Hydroxy-24-ethylcholecalciferol

$$$$