Structure Database (LMSD)
Common Name
Withanolide
Systematic Name
(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
Synonyms
LM ID
LMST01160018
Formula
Exact Mass
Calculate m/z
470.26684
Sum Composition
Status
Active
3D model of Withanolide
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
String Representations
InChiKey (Click to copy)
SASUFNRGCZMRFD-LYOLWDNZSA-N
InChi (Click to copy)
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28?/m0/s1
SMILES (Click to copy)
O1[C@]2([H])C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@](C)([C@@]5([H])CC(C)=C(C)C(=O)O5)O)[C@@]4(C)CC[C@]3([H])[C@]3(C(C=C[C@@H](C132)O)=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
6
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
460.98
Topological Polar Surface Area
98.43
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.93
Molar Refractivity
127.07
Admin
Created at
-
Updated at
-