Structure Database (LMSD)
Common Name
Desacetylbufotalin
Systematic Name
3β,14β,16β-trihydroxy-5β-bufa-20,22-dienolide
Synonyms
- Bufogenin B
LM ID
LMST01130024
Formula
Exact Mass
Calculate m/z
402.240625
Sum Composition
Status
Active
3D model of Desacetylbufotalin
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)
MWFCMSURKYLINK-QDLCSJEJSA-N
InChi (Click to copy)
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23-,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
5
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
387.09
Topological Polar Surface Area
90.90
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.97
Molar Refractivity
109.95
Admin
Created at
13th May 2020
Updated at
13th May 2020