Structure Database (LMSD)
Common Name
1alpha-hydroxy-2beta-(3-hydroxypropoxy)vitamin D3
Systematic Name
(5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms
- 1alpha-hydroxy-2beta-(3-hydroxypropoxy)cholecalciferol
3D model of 1alpha-hydroxy-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)
KTWULTSOHFXMKA-NHCCGPPUSA-N
InChi (Click to copy)
InChI=1S/C30H50O4/c1-20(2)9-6-10-21(3)25-14-15-26-23(11-7-16-30(25,26)5)12-13-24-19-27(32)29(28(33)22(24)4)34-18-8-17-31/h12-13,20-21,25-29,31-33H,4,6-11,14-19H2,1-3,5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,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(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)
Synthetic studies of vitamin D analogues. XIV. Synthesis and calcium regulating activity of vitamin D3 analogues bearing a hydroxyalkoxy group at the 2 beta-position.,
Chem Pharm Bull (Tokyo), 1993
Chem Pharm Bull (Tokyo), 1993
Pubmed ID:
8396500
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
3
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
517.72
Topological Polar Surface Area
69.92
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
7.40
Molar Refractivity
141.92
Admin
Created at
-
Updated at
17th Feb 2022