Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-25,25-diphenyl-26,27-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-25,25-diphenyl-26,27-dinorcholecalciferol
3D model of 1alpha,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin 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)
OXXBKFFJWAXMCY-CORMLKSPSA-N
InChi (Click to copy)
InChI=1S/C37H48O3/c1-26(12-10-23-37(40,30-14-6-4-7-15-30)31-16-8-5-9-17-31)33-20-21-34-28(13-11-22-36(33,34)3)18-19-29-24-32(38)25-35(39)27(29)2/h4-9,14-19,26,32-35,38-40H,2,10-13,20-25H2,1,3H3/b28-18+,29-19-/t26-,32-,33-,34+,35+,36-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C4C=CC=CC=4)C4C=CC=CC=4)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Ultrasonically Induced Conjugate Addition of Iodides to Electron-Deficient Olefins and Its Application to the Synthesis of Side-Chain Analogs of the Hormone 1a,25-Dihydroxyvitamin D3,
J Org Chem, 1993
J Org Chem, 1993
DOI:
10.1021/jo00053a023
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
2
Rotatable Bonds
8
Van der Waals Molecular Volume
567.67
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
8.44
Molar Refractivity
164.65
Admin
Created at
-
Updated at
30th Mar 2022