Structure Database (LMSD)
Common Name
(6R)-6,19-epidioxy-6,19-dihydrovitamin D2
Systematic Name
(7E,22E)-(3S,6R)-6,19-epidioxy-9,10-seco-5(10),7,22-ergostatrien-3-ol
Synonyms
- (6R)-6,19-epidioxy-6,19-dihydroergocalciferol
3D model of (6R)-6,19-epidioxy-6,19-dihydrovitamin 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)
MYGVFTXYMVTPHM-BXKIDZFASA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-24-16-23(29)11-10-22(24)17-30-31-27/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27+,28+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)CC2[C@]([H])(OOCC=2CC1)/C=C1/[C@]2([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]2(C)CCC/1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthesis of 6,19-epidioxy-9,10-secoergosta-5(10),7,22-trien-3β-ols from vitamin D derivatives by oxidation with singlet oxygen,
Tetrahedron Letts, 1978
Tetrahedron Letts, 1978
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
461.97
Topological Polar Surface Area
42.83
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
7.64
Molar Refractivity
127.78
Admin
Created at
-
Updated at
24th Feb 2022