Structure Database (LMSD)
Common Name
1alpha,2,25-trihydroxyvitamin D3 / 1alpha,2,25-trihydroxycholecalciferol
Systematic Name
(5Z,7E)-(1,2,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,2,3,25-tetrol
Synonyms
3D model of 1alpha,2,25-trihydroxyvitamin D3 / 1alpha,2,25-trihydroxycholecalciferol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JGIYYEHLYUOKSD-YEVQUPORSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24?,25?,27-/m1/s1
SMILES (Click to copy)
C1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
465.82
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.82
Molar Refractivity
127.48
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Created at
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Updated at
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