Structure Database (LMSD)
Common Name
Toxisterol3 B3
Systematic Name
(5Z,7E)-(3S,10R)-10-ethoxy-9,10-seco-5,7-cholestadien-3-ol
Synonyms
- (10R)-10-ethoxy-10,19-dihydrovitamin D3
- (10R)-10-ethoxy-10,19-dihydrocholecalciferol
3D model of Toxisterol3 B3
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)
XLEDFPGAWKXGKL-YCCSHRSCSA-N
InChi (Click to copy)
InChI=1S/C29H50O2/c1-7-31-29(6)19-17-25(30)20-24(29)14-13-23-12-9-18-28(5)26(15-16-27(23)28)22(4)11-8-10-21(2)3/h13-14,21-22,25-27,30H,7-12,15-20H2,1-6H3/b23-13+,24-14-/t22-,25+,26-,27+,28-,29-/m1/s1
SMILES (Click to copy)
C1[C@](OCC)(C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(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)
The “overirradiation products” of previtamin D and tachysterol: Toxisterols,
J. R. Neth. Chem. Soc., 1977
J. R. Neth. Chem. Soc., 1977
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
485.48
Topological Polar Surface Area
29.46
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
8.72
Molar Refractivity
133.59
Admin
Created at
-
Updated at
30th Mar 2022