Structure Database (LMSD)
Common Name
Withanoside VIII
Systematic Name
27-O-β-D-glucopyranosylpubesenolide 3-O-β-D-glucopyranosyl (1-6)-β-D-glucopyranoside
Synonyms
3D model of Withanoside VIII
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)
LTVACILKRHAGGE-VICWIDNBSA-N
InChi (Click to copy)
InChI=1S/C46H72O20/c1-18-11-27(63-41(59)23(18)16-60-42-38(56)35(53)32(50)28(14-47)64-42)19(2)24-7-8-25-22-6-5-20-12-21(13-31(49)46(20,4)26(22)9-10-45(24,25)3)62-44-40(58)37(55)34(52)30(66-44)17-61-43-39(57)36(54)33(51)29(15-48)65-43/h5,19,21-22,24-40,42-44,47-58H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44+,45+,46-/m0/s1
SMILES (Click to copy)
O1C(=O)C(CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C)C[C@]1([H])[C@]([H])([C@]1([H])[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CC=C4C[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)O5)C[C@H](O)[C@@]43C)[C@]2([H])CC1)C
References
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
8
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
873.36
Topological Polar Surface Area
332.72
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
20
logP
3.92
Molar Refractivity
235.11
Admin
Created at
27th Nov 2020
Updated at
27th Nov 2020