Structure Database (LMSD)
Common Name
Cincholic acid
Systematic Name
3β-hydroxy-olean-12-en-27,28-dioic acid
Synonyms
3D model of Cincholic 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
References
String Representations
InChiKey (Click to copy)
NGAUATZUWHZXEK-NLCQKWKWSA-N
InChi (Click to copy)
InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C(O)=O)CC[C@]4(C(=O)O)[C@@]([H])(CC(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
501.79
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
6.58
Molar Refractivity
135.16
Admin
Created at
23rd Jul 2020
Updated at
23rd Jul 2020