Structure Database (LMSD)
Common Name
19-oxodesacetylcinobufagin
Systematic Name
3β,16β-dihydroxy-19-oxo-14β,15β-epoxy-5β-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130017
Formula
Exact Mass
Calculate m/z
414.20424
Sum Composition
Status
Curated
3D model of 19-oxodesacetylcinobufagin
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
String Representations
InChiKey (Click to copy)
JNBBHUNHDKWCIR-DFJCLZAPSA-N
InChi (Click to copy)
InChI=1S/C24H30O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11-12,14-17,19-21,26,28H,3-4,6-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)[C@H]5O[C@@]45[C@]3([H])CC[C@]2([H])C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
6
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
380.88
Topological Polar Surface Area
100.27
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.45
Molar Refractivity
108.89
Admin
Created at
13th May 2020
Updated at
13th May 2020