Structure Database (LMSD)
Common Name
(20S)-1alpha,25-dihydroxy-20-methoxy-26,27-dimethylvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20S)-20-methoxy-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- (20S)-1alpha,25-dihydroxy-20-methoxy-26,27-dimethylcholecalciferol
3D model of (20S)-1alpha,25-dihydroxy-20-methoxy-26,27-dimethylvitamin 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)
XHSIUSQDKAIUKK-VYGJDNQCSA-N
InChi (Click to copy)
InChI=1S/C30H50O4/c1-7-30(33,8-2)18-10-17-29(5,34-6)27-15-14-25-22(11-9-16-28(25,27)4)12-13-23-19-24(31)20-26(32)21(23)3/h12-13,24-27,31-33H,3,7-11,14-20H2,1-2,4-6H3/b22-12+,23-13-/t24-,25+,26+,27+,28+,29+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](OC)(C)CCCC(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 Highly Active 22-Oxy Analogs of 20-Epi Calcitriol with very low Binding Affinity to the Vitaamin D Receptor
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
34
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
517.72
Topological Polar Surface Area
69.92
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
7.40
Molar Refractivity
141.57
Admin
Created at
-
Updated at
31st May 2022