Structure Database (LMSD)
Systematic Name
3,7-Dioxo-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010137
Formula
Exact Mass
Calculate m/z
388.26136
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)
IOOKJGQHLHXYEF-JGDNTNEKSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17-,18+,19+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C[C@@]2([H])CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
401.56
Topological Polar Surface Area
71.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
4.89
Molar Refractivity
106.65
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Created at
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Updated at
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