Structure Database (LMSD)
Common Name
1-oxoprevitamin D3
Systematic Name
(6Z)-(3R)-3-hydroxy-9,10-seco-5(10),6,8-cholestatriene-1-one
Synonyms
- 1-oxoprecholecalciferol
3D model of 1-oxoprevitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthesis of 1β-hydroxyvitamin D3 and 1β,25-dihydroxyvitamin D3,
J Chem Soc Chem Commun, 1977
J Chem Soc Chem Commun, 1977
DOI:
10.1039/C39770000890
String Representations
InChiKey (Click to copy)
ANAXKKUNYOIUKN-NFYUOBAISA-N
InChi (Click to copy)
InChI=1S/C27H42O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23-25,28H,6-9,13-17H2,1-5H3/b12-11-/t19-,23-,24-,25+,27-/m1/s1
SMILES (Click to copy)
C(/C1C[C@@H](O)CC(=O)C=1C)=C/C1[C@]2([H])CC[C@@]([H])([C@@]2(C)CCC=1)[C@]([H])(C)CCCC(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
445.60
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.08
Molar Refractivity
122.09
Admin
Created at
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Updated at
29th Jan 2024