Structure Database (LMSD)
Common Name
1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-24-methylsulfonyl-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
Synonyms
- 1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorcholecalciferol
No other lipid differing only in stereochemistry/bond geometry found
3D model of 1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
String Representations
InChiKey (Click to copy)
IRUYUHAKUCMYEC-COOBJOAZSA-N
InChi (Click to copy)
InChI=1S/C25H40O4S/c1-17(7-6-14-30(4,28)29)22-11-12-23-19(8-5-13-25(22,23)3)9-10-20-15-21(26)16-24(27)18(20)2/h9-10,17,21-24,26-27H,2,5-8,11-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCS(=O)(=O)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
449.73
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.53
Molar Refractivity
124.39
Admin
Created at
-
Updated at
17th Mar 2022