Structure Database (LMSD)
Common Name
Narirutin 4'-glucoside
Systematic Name
Synonyms
3D model of Narirutin 4'-glucoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
KQUWJUNIYQVHCG-GKIYMECSSA-N
InChi (Click to copy)
InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3/t11-,17-,19+,20+,22-,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C=C2O[C@]([H])(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)CC(=O)C2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
2
Rotatable Bonds
9
Van der Waals Molecular Volume
632.03
Topological Polar Surface Area
312.49
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
19
logP
1.17
Molar Refractivity
175.54
Admin
Created at
-
Updated at
7th Jun 2021