Mrv1572004111621322D          

 37 39  0  0  0  0            999 V2000
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   -1.4641    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -2.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1786   -2.6024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6075   -2.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    3.4277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7495    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    2.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7495    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495    0.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    2.3475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -2.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495   -2.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -3.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -3.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 23  1  0  0  0  0
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  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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 11 13  1  0  0  0  0
 31 14  1  0  0  0  0
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  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 23 17  1  0  0  0  0
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 29 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  1  0  0  0
 14 33  1  6  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05295

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1

> <INCHI_KEY>
FZEXGDDBXLBRTD-AYIMTCTASA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.725

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.69687221123784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.6734305463333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.22827382578496

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.375304261394838

> <JCHEM_PKA_STRONGEST_BASIC>
-1.253931336901632

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
143.53849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05295

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eldecalcitol

> <SYNONYMS>
1α,25-dihydroxy-2β-(3-hydroxypropoxy)cholecalciferol; Eldecalcitol

$$$$