Structure Database (LMSD)
Common Name
Katononic acid
Systematic Name
3-oxoolean-12-en-29α-oic acid
Synonyms
3D model of Katononic acid
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)
CGZZFWMLSVHLFZ-FUQFICMISA-N
InChi (Click to copy)
InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@]3(C)CC[C@@]4(C)CC[C@](C(O)=O)(C)C[C@@]4([H])C3=CC[C@]1([H])[C@]1(CCC(C(C)(C)[C@]1([H])CC2)=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
484.21
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
7.44
Molar Refractivity
131.68
Admin
Created at
-
Updated at
-