Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-26-methylvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-26-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-26-methylcholecalciferol
3D model of 1alpha,25-dihydroxy-26-methylvitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
QRBVGIIEIQPZJM-WMNGALOESA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-6-27(4,31)15-7-9-19(2)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)3/h11-12,19,23-26,29-31H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27?,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(O)(C)CC)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
474.33
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.95
Molar Refractivity
130.19
Admin
Created at
-
Updated at
21st Nov 2023