Structure Database (LMSD)
Systematic Name
13-β-D-glucopyranosyloxy-kaur-16-en-18-oic acid, (4α)-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl) ester
Synonyms
3D model of
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
References
String Representations
InChiKey (Click to copy)
SXASOHGRMKYDJK-HYDKPPNVSA-N
InChi (Click to copy)
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,21(37)6-10-38(16,15-37)56-32-29(49)26(46)23(43)18(13-40)52-32)7-4-8-36(20,3)34(50)55-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
SMILES (Click to copy)
[C@@]123CC([C@](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)(CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=O)[C@@]1([H])CC2)C3)=C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
7
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
732.38
Topological Polar Surface Area
301.19
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
18
logP
2.50
Molar Refractivity
196.06
Admin
Created at
22nd Apr 2021
Updated at
22nd Apr 2021