Structure Database (LMSD)
Common Name
(20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20S)-9,10-seco-5,7,10(19)-pregnatriene-1,3,20-triol
Synonyms
- (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol
3D model of (20S)-1alpha,20-dihydroxy-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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CXIVGZGQIJYTJJ-ASKVEJKVSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-13-16(11-17(23)12-20(13)24)7-6-15-5-4-10-21(3)18(14(2)22)8-9-19(15)21/h6-7,14,17-20,22-24H,1,4-5,8-12H2,2-3H3/b15-6+,16-7-/t14-,17+,18+,19-,20-,21+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])O)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthesis of postulated metabolites of 1α,25-dihydroxy-22-oxavitamin D3,
Bioord Med Chem Letts, 1994
Bioord Med Chem Letts, 1994
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
3
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
353.23
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
4.37
Molar Refractivity
97.94
Admin
Created at
-
Updated at
8th Dec 2023