Structure Database (LMSD)
Common Name
Withalongolide B
Systematic Name
5β,6β:22R,26-diepoxyergosta-27-acetoxy-4β,19-dihydroxy-2,24-diene-1,26-dione
Synonyms
- 19-hydroxy-Withaferin A
LM ID
LMST01160054
Formula
Exact Mass
Calculate m/z
470.26684
Sum Composition
Status
Active
3D model of Withalongolide B
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)
OZBFGYQTKGOIKC-NSYRIIBJSA-N
InChi (Click to copy)
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
SMILES (Click to copy)
O1[C@@H]2C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@]3(C(C=C[C@@H]([C@]132)O)=O)CO
References
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
6
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
460.98
Topological Polar Surface Area
98.43
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.78
Molar Refractivity
127.00
Admin
Created at
17th Dec 2021
Updated at
17th Dec 2021