Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3
Systematic Name
(5Z,7E)-(1R,2R,3R)-2-(4-hydroxybutoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)cholecalciferol
3D model of 1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3
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)
WONSAWOUOLMNHF-FCDOGPSYSA-N
InChi (Click to copy)
InChI=1S/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1
SMILES (Click to copy)
[C@@H]1(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)[C@H]1OCCCCO
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthetic studies of vitamin D analogs. XXIV. Synthesis of active vitamin D3 analogs substituted at the 2 beta-position and their preventive effects on bone mineral loss in ovariectomized rats.,
Chem Pharm Bull (Tokyo), 1997
Chem Pharm Bull (Tokyo), 1997
Pubmed ID:
9353890
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
3
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
543.81
Topological Polar Surface Area
90.15
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
7.19
Molar Refractivity
148.51
Admin
Created at
-
Updated at
17th Feb 2022