Structure Database (LMSD)
Common Name
2-O-(6-O-isocaleryl-beta-D-glucopyranosyl) atractyligenin
Systematic Name
Synonyms
3D model of 2-O-(6-O-isocaleryl-beta-D-glucopyranosyl) atractyligenin
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)
OXDRSZXSSZKWID-JQHIDBDQSA-N
InChi (Click to copy)
InChI=1S/C30H46O10/c1-14(2)9-22(31)38-13-20-23(32)24(33)25(34)28(40-20)39-17-10-18(27(36)37)19-7-8-30-11-16(15(3)26(30)35)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,32-35H,3,5-13H2,1-2,4H3,(H,36,37)/t16?,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1
SMILES (Click to copy)
CC(C)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45CC(CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O1)O)O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
545.74
Topological Polar Surface Area
165.05
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
10
logP
4.30
Molar Refractivity
145.64
Admin
Created at
23rd Sep 2020
Updated at
8th Feb 2021