Mrv1909 05282020392D          

 33 35  0  0  0  0            999 V2000
   -3.8665    3.2727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2790    2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.8438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0415    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8943    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.9083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0896    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2889   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.9562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4613   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -2.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    1.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.1283    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
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  9 10  1  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 11 21  1  0  0  0  0
 10 15  2  0  0  0  0
  5  9  2  0  0  0  0
  4 31  2  0  0  0  0
 14 32  1  1  0  0  0
 21 29  1  1  0  0  0
 11 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15557

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1

> <INCHI_KEY>
WKTIGYIYJKESCJ-JJWMBMNSSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.673

> <EXACT_MASS>
430.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.054917776290886684

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35751194149999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
4.7953096616666695

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544392848052937

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
131.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
24-Homo-1,25-dihydroxyvitamin D3

> <SYNONYMS>
24-Homo-calcitriol

> <PRODUCTS>
Natal-V RX Multi-vitamin/Multi-mineral

$$$$