Structure Database (LMSD)
Systematic Name
3α,9α-Dihydroxy-11-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010291
Formula
Exact Mass
Calculate m/z
406.271925
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)
UGIYNEUNLPMQNC-QLIMCPMHSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-19,25,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3(O)C(=O)C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
412.99
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.37
Molar Refractivity
110.13
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Created at
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Updated at
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