Structure Database (LMSD)
Common Name
1beta,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1R,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1beta,25-dihydroxycholecalciferol
3D model of 1beta,25-dihydroxyvitamin 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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthesis of 1β-hydroxyvitamin D3 and 1β,25-dihydroxyvitamin D3,
J Chem Soc Chem Commun, 1977
J Chem Soc Chem Commun, 1977
DOI:
10.1039/C39770000890
String Representations
InChiKey (Click to copy)
GMRQFYUYWCNGIN-PEJFXWBPSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/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)C)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
457.03
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.56
Molar Refractivity
125.57
Admin
Created at
-
Updated at
11th Oct 2024