Structure Database (LMSD)
Common Name
25-dihydroxy-19-nor-22-oxavitamin D3
Systematic Name
(7E)-(3S)-19-nor-22-oxa-9,10-seco-5,7-cholestadiene-3,25-diol
Synonyms
- 25-dihydroxy-19-nor-22-oxacholecalciferol
3D model of 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)
RTFHONCBOHAFCK-LUNNJSPDSA-N
InChi (Click to copy)
InChI=1S/C25H42O3/c1-18(28-16-15-24(2,3)27)22-12-13-23-20(8-6-14-25(22,23)4)11-10-19-7-5-9-21(26)17-19/h10-11,18,21-23,26-27H,5-9,12-17H2,1-4H3/b19-10+,20-11+/t18-,21-,22+,23-,25+/m0/s1
SMILES (Click to copy)
C1C/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)
Singly dehydroxylated A-ring analogues of 19-nor-1alpha,25-dihydroxyvitamin D3 and 19-nor-22-oxa-1alpha,25-dihydroxyvitamin D3: novel vitamin D3 analogues with potent transcriptional activity but extremely low affinity for vitamin D receptor.,
Biol Pharm Bull, 1998
Biol Pharm Bull, 1998
Pubmed ID:
9881643
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
425.07
Topological Polar Surface Area
49.69
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.70
Molar Refractivity
117.17
Admin
Created at
-
Updated at
23rd Jan 2024