Structure Database (LMSD)
Common Name
Bendigole A
Systematic Name
24-dinor-3-oxo,12α-hydroxy-chola-1,4-dien-22-oic acid
Synonyms
LM ID
LMST04050018
Formula
Exact Mass
Calculate m/z
358.214411
Sum Composition
Status
Curated
3D model of Bendigole A
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)
GOJFQAWHNZEBKB-CAGQNJOQSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1
SMILES (Click to copy)
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)C(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
364.32
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.89
Molar Refractivity
98.81
Admin
Created at
14th Dec 2020
Updated at
14th Dec 2020