Structure Database (LMSD)
Common Name
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3
Systematic Name
(5Z,7E)-(1S,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol
3D model of 1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)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)
FZEXGDDBXLBRTD-BVJXYISBSA-N
InChi (Click to copy)
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
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]1OCCCO
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthesis and Biological Character of 1b-Hydroxylated Vitamin D3 Analogues,
Bioorg. Med. Chem. Lett., 1994
Bioorg. Med. Chem. Lett., 1994
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
3
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
526.51
Topological Polar Surface Area
90.15
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
6.80
Molar Refractivity
143.89
Admin
Created at
-
Updated at
17th Feb 2022