Mrv0541 04191212102D          

 31 33  0  0  1  0            999 V2000
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   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9825    1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 24  1  0  0  0  0
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  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 30  1  0  0  0  0
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 30 22  1  0  0  0  0
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 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00146

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Calcidiol

> <SYNONYMS>
Calcifediol; Calcifediol Anhydrous; Calcifediolum [INN-Latin]; Calcifidiol

> <BRANDS>
Calderol; Delakmin

> <CHEMICAL_FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <IUPAC_NAME>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
18.53

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.65

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
50.32

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.06

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

$$$$