Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-20-epivitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20R)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-22-yne-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-20-epicholecalciferol
3D model of 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-20-epivitamin 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)
KRSRSAUITIENKH-RJIQBCAVSA-N
InChi (Click to copy)
InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-7,9,11,14-19H2,1-3,5H3/b22-12+,23-13-/t20-,24+,25+,26-,27-,28+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@]([H])(C)C#CCC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Chemistry and Biology of 22,23-yne Analogs of Calcitriol,
Vitamin D, 1994
Vitamin D, 1994
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
486.35
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.57
Molar Refractivity
133.35
Admin
Created at
-
Updated at
31st May 2022