Structure Database (LMSD)
Common Name
24alpha,25-dihydroxy-1alpha-hydroxymethyl-26,27-dimethyl-24a-homo-22-oxavitamin D3
Systematic Name
(5Z,7E)-(1S,3S,24aS)-1-hydroxymethyl-26,27-dimethyl-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-3,24a,25-triol
Synonyms
- 24alpha,25-dihydroxy-1alpha-hydroxymethyl-26,27-dimethyl-24a-homo-22-oxacholecalciferol
3D model of 24alpha,25-dihydroxy-1alpha-hydroxymethyl-26,27-dimethyl-24a-homo-22-oxavitamin 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)
MJOYUOUJYWYDRU-XEYBOHFISA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-6-30(34,7-2)28(33)14-16-35-21(4)26-12-13-27-22(9-8-15-29(26,27)5)10-11-23-17-25(32)18-24(19-31)20(23)3/h10-11,21,24-28,31-34H,3,6-9,12-19H2,1-2,4-5H3/b22-10+,23-11-/t21-,24+,25+,26+,27-,28-,29+/m0/s1
SMILES (Click to copy)
[C@@H]1(CO)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCC[C@H](O)C(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
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
23rd Jan 2024