Structure Database (LMSD)
Common Name
1beta,25-dihydroxy-22-oxavitamin D3
Systematic Name
(5Z,7E)-(1R,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1beta,25-dihydroxy-22-oxacholecalciferol
3D model of 1beta,25-dihydroxy-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)
DTXXSJZBSTYZKE-MPEABVJYSA-N
InChi (Click to copy)
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,26+/m0/s1
SMILES (Click to copy)
[C@H]1(O)C(=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)
Synthesis and Biological Character of 1b-Hydroxylated Vitamin D3 Analogues.,
Bioorg Med Chem Letts, 1994
Bioorg Med Chem Letts, 1994
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
448.52
Topological Polar Surface Area
69.92
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.12
Molar Refractivity
123.59
Admin
Created at
-
Updated at
23rd Jan 2024