Structure Database (LMSD)
Common Name
20-oxo-22,23,24,25,26,27-hexanorvitamin D3
Systematic Name
(5Z,7E)-(3S)-3-dihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
Synonyms
- 20-oxo-22,23,24,25,26,27-hexanorcholecalciferol
3D model of 20-oxo-22,23,24,25,26,27-hexanorvitamin 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)
20-Oxopregnacalciferols: Vitamin D compounds that bind the progesterone receptor,
Tetrahedron Letts, 1994
Tetrahedron Letts, 1994
String Representations
InChiKey (Click to copy)
PXXHJWCVGKGOFV-HTZBDNEZSA-N
InChi (Click to copy)
InChI=1S/C21H30O2/c1-14-6-9-18(23)13-17(14)8-7-16-5-4-12-21(3)19(15(2)22)10-11-20(16)21/h7-8,18-20,23H,1,4-6,9-13H2,2-3H3/b16-7+,17-8-/t18-,19+,20-,21+/m0/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](C(C)=O)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
3
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
341.80
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.03
Molar Refractivity
94.53
Admin
Created at
-
Updated at
31st Mar 2022