Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-2alpha-methyl-19-nor-20-epivitamin D3
Systematic Name
(7E)-(1R,2S,3R,20S)-2-methyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-2alpha-methyl-19-nor-20-epicholecalciferol
3D model of 1alpha,25-dihydroxy-2alpha-methyl-19-nor-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)
OZPNRDQPQFOURL-KHGLOPAISA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10-,21-11+/t18-,19-,22+,23-,24+,25+,27+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)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]1C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
New 1alpha,25-dihydroxy-19-norvitamin D3 compounds of high biological activity: synthesis and biological evaluation of 2-hydroxymethyl, 2-methyl, and 2-methylene analogues.,
J Med Chem, 1998
J Med Chem, 1998
Pubmed ID:
9804706
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
459.67
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.64
Molar Refractivity
125.60
Admin
Created at
-
Updated at
3rd Feb 2022