Structure Database (LMSD)
Common Name
11-Hydroxyiridodial glucoside pentaacetate
Systematic Name
Synonyms
3D model of 11-Hydroxyiridodial glucoside pentaacetate
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)
LMOCIFYNGJTLCQ-NALAVQKMSA-N
InChi (Click to copy)
InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1
SMILES (Click to copy)
C(=O)(OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H]([C@@H]1OC(C)=O)OC(C)=O)O[C@@H]1OC=C(COC(=O)C)[C@@]2([H])CC[C@H](C)[C@]21[H])C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
3
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
519.71
Topological Polar Surface Area
163.33
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
13
logP
3.84
Molar Refractivity
132.06
Admin
Created at
-
Updated at
-