Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-24-methylvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R)-24-methyl-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-24-methylergocalciferol
3D model of 1alpha,25-dihydroxy-24-methylvitamin D2
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)
GCSPQHJHCMOZGJ-BVEREUMVSA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-19(14-16-27(3,4)28(5,6)32)24-12-13-25-21(9-8-15-29(24,25)7)10-11-22-17-23(30)18-26(31)20(22)2/h10-11,14,16,19,23-26,30-32H,2,8-9,12-13,15,17-18H2,1,3-7H3/b16-14+,21-10+,22-11-/t19-,23-,24-,25+,26+,29-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(C)(C)C(O)(C)C)([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 biological activity of 1 alpha-hydroxy-24,24-dimethyl-22E-dehydrovitamin D3 and 1 alpha, 25-dihydroxy-24,24-dimethyl-22E-dehydrovitamin D3.,
Chem Pharm Bull (Tokyo), 1985
Chem Pharm Bull (Tokyo), 1985
Pubmed ID:
3006936
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
488.99
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.98
Molar Refractivity
134.64
Admin
Created at
-
Updated at
17th May 2022