Structure Database (LMSD)
Common Name
(6S)-vitamin D3 6,19-[4-{2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl}-1,2,4-triazoline-3,5-dione] adduct
Systematic Name
(7E)-(3S,6S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol 6,19-[4-{2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl}-1,2,4-triazoline-3,5-dione] adduct
Synonyms
- (6S)-cholecalciferol 6,19-[4-{2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl}-1,2,4-triazoline-3,5-dione] adduct
3D model of (6S)-vitamin D3 6,19-[4-{2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl}-1,2,4-triazoline-3,5-dione] adduct
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)
NYBIKSUZWYWSGA-LIHHPCRZSA-N
InChi (Click to copy)
InChI=1S/C42H59N5O6/c1-25(2)10-8-11-26(3)31-15-16-32-27(12-9-18-42(31,32)4)20-35-30-21-29(48)14-13-28(30)24-46-40(50)45(41(51)47(35)46)19-17-33-39(49)44(5)36-23-38(53-7)37(52-6)22-34(36)43-33/h20,22-23,25-26,29,31-32,35,48H,8-19,21,24H2,1-7H3/b27-20+/t26-,29+,31-,32+,35+,42-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)CC2[C@]([H])(/C=C3/[C@]4([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]4(C)CCC/3)N3C(=O)N(CCC4=NC5C=C(OC)C(OC)=CC=5N(C)C4=O)C(=O)N3CC=2CC1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Fluorescence-Labeling Reaction of Vitamin D Metabolites and Analogs with Fluorescent 1,2,4-Triazoline-3,5-dione (DMEQ-TAD),
Bioorg. Med. Chem. Lett., 1993
Bioorg. Med. Chem. Lett., 1993
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
7
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
699.92
Topological Polar Surface Area
122.51
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
11
logP
9.31
Molar Refractivity
207.61
Admin
Created at
-
Updated at
17th Mar 2022