Structure Database (LMSD)
Systematic Name
3α,12α-Dihydroxy-15-oxo-5β-chol-8(14)-en-24-oic Acid
Synonyms
LM ID
LMST04010357
Formula
Exact Mass
Calculate m/z
404.256275
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)
IQVARJFISHWEFV-BXZRHGNGSA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-15,17-18,20,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,17-,18+,20+,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC(=O)C4=C3CC[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
410.35
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.29
Molar Refractivity
110.11
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Created at
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Updated at
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