Structure Database (LMSD)
Common Name
Quercetin 3,4'-dimethyl ether 7-rutinoside
Systematic Name
Synonyms
3D model of Quercetin 3,4'-dimethyl ether 7-rutinoside
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)
ZGHMHQGZMJLPND-GGQHDFQOSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)43-12-7-14(31)18-16(8-12)44-26(27(40-3)21(18)34)11-4-5-15(39-2)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29+/m0/s1
SMILES (Click to copy)
C1C=C(OC)C(O)=CC=1C1=C(OC)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
535.28
Topological Polar Surface Area
251.57
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
2.97
Molar Refractivity
155.69
Admin
Created at
-
Updated at
26th Sep 2021