Structure Database (LMSD)
Common Name
(20S)-1alpha,20,25-trihydroxy-26,27-diethylvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20S)-26,27-diethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,20,25-tetrol
Synonyms
- (20S)-1alpha,20,25-trihydroxy-26,27-diethylcholecalciferol
3D model of (20S)-1alpha,20,25-trihydroxy-26,27-diethylvitamin 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)
QSFGCVTYSFFQGG-DXXPWSIZSA-N
InChi (Click to copy)
InChI=1S/C31H52O4/c1-6-15-31(35,16-7-2)19-9-18-30(5,34)28-14-13-26-23(10-8-17-29(26,28)4)11-12-24-20-25(32)21-27(33)22(24)3/h11-12,25-28,32-35H,3,6-10,13-21H2,1-2,4-5H3/b23-11+,24-12-/t25-,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@](O)(C)CCCC(O)(CCC)CCC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthesis and Biological Activity of 20-Hydroxylated Vitamin D Analogues,
Vitamin D, 1994
Vitamin D, 1994
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
3
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
535.02
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
7.53
Molar Refractivity
146.01
Admin
Created at
-
Updated at
31st May 2022