Structure Database (LMSD)
Common Name
4beta-Hydroxywithanolide E
Systematic Name
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-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
LMST01160010
Formula
Exact Mass
Calculate m/z
502.25667
Sum Composition
Status
Active
3D model of 4beta-Hydroxywithanolide E
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)
UPBUGICUKQIKTJ-KABTZXSUSA-N
InChi (Click to copy)
InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1(=O)C=C[C@H](O)[C@@]23O[C@@H]2C[C@@]2([H])[C@]4(O)CC[C@@](O)([C@](O)(C)[C@]5([H])OC(=O)C(C)=C(C)C5)[C@@]4(C)CC[C@]2([H])[C@@]13C
References
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
6
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
478.56
Topological Polar Surface Area
138.89
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
3.73
Molar Refractivity
131.02
Admin
Created at
-
Updated at
19th Oct 2020