Structure Database (LMSD)
Common Name
1alpha,18,25-trihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,18,25-tetrol
Synonyms
- 1alpha,18,25-trihydroxycholecalciferol
3D model of 1alpha,18,25-trihydroxyvitamin 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)
ZJTNZJXJGKCJEG-ALXHSOSYSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-18(7-5-13-26(3,4)31)23-11-12-24-20(8-6-14-27(23,24)17-28)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(CO)CCC\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Functionalization of Vitamin D Metabolites at C-18 and Application to The Synthesis of 1a,18,25-Trihydroxyvitamin D3 and 18,25-Dihydroxyvitamin D3,
Tetrahedron Letts, 1992
Tetrahedron Letts, 1992
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
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.82
Molar Refractivity
127.48
Admin
Created at
-
Updated at
26th Mar 2024