Structure Database (LMSD)
Common Name
(10E)-19-methylvitamin D3
Systematic Name
(5Z,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol
Synonyms
- (10E)-19-methylcholecalciferol
3D model of (10E)-19-methylvitamin 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)
GIRFRBWCDSDWHK-CNYYUQMWSA-N
InChi (Click to copy)
InChI=1S/C28H46O/c1-6-22-14-15-25(29)19-24(22)13-12-23-11-8-18-28(5)26(16-17-27(23)28)21(4)10-7-9-20(2)3/h6,12-13,20-21,25-27,29H,7-11,14-19H2,1-5H3/b22-6+,23-12+,24-13-/t21-,25+,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1/C(=C\C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(C)C)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Novel regioselective C-6 and C-19 alkylation of vitamin D3 via its sulfur-dioxide adducts,
Tetrahedron Letts, 1981
Tetrahedron Letts, 1981
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
456.75
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
8.30
Molar Refractivity
126.32
Admin
Created at
-
Updated at
17th Mar 2022