Structure Database (LMSD)
Common Name
Neoglabrescin A
Systematic Name
Synonyms
3D model of Neoglabrescin A
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
Level 4 Class
References
String Representations
InChiKey (Click to copy)
RWOHROIADKDRDD-XESBKENASA-N
InChi (Click to copy)
InChI=1S/C23H30O9/c1-10-7-17-22(28)11(2)8-15(27)9-16(22)19-21(6,31-14(5)26)20(30-13(4)25)23(17,32-19)18(10)29-12(3)24/h7,11,16-20,28H,8-9H2,1-6H3/t11-,16-,17?,18+,19-,20-,21-,22-,23-/m1/s1
SMILES (Click to copy)
[C@@]123O[C@H]([C@@]4([H])CC(=O)C[C@@H](C)[C@]4(O)C1C=C(C)[C@@H]2OC(=O)C)[C@@](C)(OC(=O)C)[C@H]3OC(=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
422.93
Topological Polar Surface Area
127.50
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
9
logP
2.96
Molar Refractivity
111.05
Admin
Created at
-
Updated at
23rd Jul 2021