Structure Database (LMSD)
Common Name
Withalongolide A
Systematic Name
5β,6β:22R,26-diepoxyergosta-4β,19,27-trihydroxy-2,24-diene-1,26-dione
Synonyms
- 19-hydroxy-Withaferin A
LM ID
LMST01160053
Formula
Exact Mass
Calculate m/z
486.261755
Sum Composition
Status
Active
3D model of Withalongolide A
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)
FJMXKFSOKLFYRC-CKNDUULBSA-N
InChi (Click to copy)
InChI=1S/C28H38O7/c1-14-10-21(34-25(33)17(14)12-29)15(2)18-4-5-19-16-11-24-28(35-24)23(32)7-6-22(31)27(28,13-30)20(16)8-9-26(18,19)3/h6-7,15-16,18-21,23-24,29-30,32H,4-5,8-13H2,1-3H3/t15-,16-,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(CO)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
35
Rings
6
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
469.77
Topological Polar Surface Area
118.66
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
4.04
Molar Refractivity
128.90
Admin
Created at
17th Dec 2021
Updated at
17th Dec 2021