Structure Database (LMSD)
Systematic Name
5β-Chola-8(14),11-dien-24-oic Acid
Synonyms
LM ID
LMST04010326
Formula
Exact Mass
Calculate m/z
356.27153
Sum Composition
Status
Active
3D model of
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
String Representations
InChiKey (Click to copy)
IFYQGXDHHNLPLR-LVARZUFQSA-N
InChi (Click to copy)
InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-17,19,21H,4-12,14H2,1-3H3,(H,25,26)/t16-,17+,19-,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C=C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CCC4=C3CC[C@]2([H])CCC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
383.98
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.38
Molar Refractivity
105.82
Admin
Created at
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Updated at
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