Structure Database (LMSD)
Common Name
Bendigole D
Systematic Name
24-dinor-3-oxo,7α,12α-dihydroxy-chola-1,4-dien-22-oic acid
Synonyms
LM ID
LMST04050017
Formula
Exact Mass
Calculate m/z
374.209325
Sum Composition
Status
Active
3D model of Bendigole D
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
RIPUUOOMDLZCBV-QYVBNZPWSA-N
InChi (Click to copy)
InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1
SMILES (Click to copy)
C1=CC(=O)C=C2C[C@@H](O)[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
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
373.11
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.15
Molar Refractivity
100.71
Admin
Created at
14th Dec 2020
Updated at
14th Dec 2020