Structure Database (LMSD)
Common Name
Gentiopicrin
Systematic Name
Synonyms
3D model of Gentiopicrin
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
String Representations
InChiKey (Click to copy)
DUAGQYUORDTXOR-GPQRQXLASA-N
InChi (Click to copy)
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
SMILES (Click to copy)
O([C@@H]1OC=C2C(=O)OCC=C2[C@H]1C=C)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
316.83
Topological Polar Surface Area
141.12
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
0.62
Molar Refractivity
84.59
Admin
Created at
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Updated at
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