Structure Database (LMSD)
Common Name
2alpha-chloro-1beta,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,2S,3R)-2-chloro-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 2alpha-chloro-1beta,25-dihydroxycholecalciferol
LM ID
LMST03020196
Formula
C27H43O3Cl
Exact Mass
Calculate m/z
450.290073
Status
Active
3D model of 2alpha-chloro-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
String Representations
InChiKey (Click to copy)
YBTPGKMEEDFQBI-CHGYUPLRSA-N
InChi (Click to copy)
InChI=1S/C27H43ClO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,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@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)[C@@H]1Cl
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
472.24
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
7.07
Molar Refractivity
131.11
Admin
Created at
-
Updated at
15th Feb 2022