Mrv0541 04191212032D          

 32 34  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
   -1.0890   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2680    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -4.0860    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
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 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2692

> <DATABASE_NAME>
t3db

> <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)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

> <INCHI_KEY>
GMRQFYUYWCNGIN-NKMMMXOESA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02439043535808

> <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)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
4.3507409966666675

> <ALOGPS_LOGS>
-4.80

> <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>
-1.2544418727034898

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.53249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcitriol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2692

> <NAME>
Calcitriol

> <CAS>
32222-06-3

> <SYNONYMS>
(1alpha,3beta,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol; (1S,3R,5Z,7e)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol; (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol; (5Z,7e)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol; 1,25 Dihydroxycholecalciferol; 1,25-DHCC; 1,25-Dihydroxycholecalciferol; 1,25-Dihydroxyvitamin D; 1,25-Dihydroxyvitamin D3; 1-alpha,25-Dihydroxyvitamin D3; 1-alpha-25-Dihydroxyvitamin D3; 1a,25-(OH)2D3; 1a,25-Dihydroxycholecalciferol; 1a,25-Dihydroxyvitamin D3; 1alpha,25(OH)2D3; 1alpha,25-Dihydroxycholecalciferol; 1alpha,25-Dihydroxyvitamin D3; 1α,25(OH)2D3; 1α,25-dihydroxycholecalciferol; 1α,25-dihydroxyvitamin D3; 25-Dihydroxycholecalciferol; 5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol; Calcijex; Calcitriol Oral Solution; Calcitriolum; Decostriol; Dihydroxyvitamin D3; Ro 21-5535; Rocaltrol; Silkis; Soltriol; Topitriol; Toptriol; Vectical

> <TYPES>
Organic Compound; Drug; Essential Vitamin; Food Toxin; Antihypocalcemic Agent; Bone Density Conservation Agent; Vitamin; Antihypoparathyroid Agent; Calcium Channel Agonist; Vitamin D; Metabolite; Nutraceutical; Natural Compound; Antithyroid Agent

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