Structure Database (LMSD)
Common Name
1alpha,21-dihydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
Synonyms
- 1alpha,21-dihydroxy-20-oxo-22,23,24,25,26,27-hexanorcholecalciferol
3D model of 1alpha,21-dihydroxy-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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
IVRNANCGXNJMDD-ACYBWTRDSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-13-15(10-16(23)11-19(13)24)6-5-14-4-3-9-21(2)17(14)7-8-18(21)20(25)12-22/h5-6,16-19,22-24H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18-,19+,21+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](C(CO)=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 and immunoregulating activity of vitamin D analogues bearing pregnane side chains,
Bioord Med Chem letts, 1992
Bioord Med Chem letts, 1992
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
359.38
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
3.55
Molar Refractivity
98.33
Admin
Created at
-
Updated at
8th Dec 2023