Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-24a-homo-22-oxavitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-24a-homo-22-oxacholecalciferol
3D model of 1alpha,25-dihydroxy-24a-homo-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)
SXHIRHLCQJAJIA-MWQBTWHKSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-18-21(16-22(28)17-25(18)29)10-9-20-8-6-14-27(5)23(11-12-24(20)27)19(2)31-15-7-13-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25-,27+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCCCC(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)
Synthetic studies of vitamin D analogues. XI. Synthesis and differentiation-inducing activity of 1 alpha,25-dihydroxy-22-oxavitamin D3 analogues.,
Chem Pharm Bull (Tokyo), 1992
Chem Pharm Bull (Tokyo), 1992
Pubmed ID:
1327561
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
465.82
Topological Polar Surface Area
69.92
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.51
Molar Refractivity
128.21
Admin
Created at
-
Updated at
22nd Jan 2024