Structure Database (LMSD)
Common Name
Withalongolide H
Systematic Name
27-O-[α-l-rhamnopyranosyl(1-4)]-β-d-glucopyranosyl 5β,6β:22R,26-diepoxyergosta-4β-hydroxy-2,24-diene-1,26-dione
Synonyms
- 27-O-[alpha-l-rhamnopyranosyl(1-4)]-beta-d-glucopyranosylwithaferin A
3D model of Withalongolide H
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)
KWSCHTSFNFDQSG-IPAGGVPOSA-N
InChi (Click to copy)
InChI=1S/C40H58O15/c1-16-12-24(17(2)21-6-7-22-19-13-28-40(55-28)27(43)9-8-26(42)39(40,5)23(19)10-11-38(21,22)4)52-35(49)20(16)15-50-36-33(48)31(46)34(25(14-41)53-36)54-37-32(47)30(45)29(44)18(3)51-37/h8-9,17-19,21-25,27-34,36-37,41,43-48H,6-7,10-15H2,1-5H3/t17-,18-,19-,21+,22-,23-,24+,25+,27-,28+,29-,30+,31+,32+,33+,34+,36+,37-,38+,39-,40+/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@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)[C@@H](CO)O6)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@]3(C(C=C[C@@H]([C@]132)O)=O)C
References
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
8
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
722.97
Topological Polar Surface Area
240.64
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
4.61
Molar Refractivity
196.47
Admin
Created at
6th Dec 2023
Updated at
6th Dec 2023