Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-19-nor-22-oxavitamin D3
Systematic Name
(7E)-(1R,3R)-19-nor-22-oxa-9,10-seco-5,7-cholestadiene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol
3D model of 1alpha,25-dihydroxy-19-nor-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)
LEPQAQLZNZOPNI-XAIYVRTCSA-N
InChi (Click to copy)
InChI=1S/C25H42O4/c1-17(29-13-12-24(2,3)28)22-9-10-23-19(6-5-11-25(22,23)4)8-7-18-14-20(26)16-21(27)15-18/h7-8,17,20-23,26-28H,5-6,9-16H2,1-4H3/b19-8+/t17-,20+,21+,22+,23-,25+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
“Symmetry” in the synthesis of the a-ring of a vitamin D hybrid analogue with significant transactivation activity: A combinatorial sequence of regioselective propiolate-ene, catalytic enantioselective epoxidation and carbonyl-ene cyclization reactions,
Tetrahedron Letts, 1998
Tetrahedron Letts, 1998
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
433.86
Topological Polar Surface Area
69.92
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.96
Molar Refractivity
119.07
Admin
Created at
-
Updated at
3rd Feb 2022