Structure Database (LMSD)
Systematic Name
2,12α-Dihydroxy-3-oxo-5β-chol-1-en-24-oic Acid
Synonyms
LM ID
LMST04010435
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)
HSEDXBCEZQLCGZ-DOKBDBQISA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(27)24(16,17)3/h12-18,21,26-27H,4-11H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,21+,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[C@@]4([H])[C@]3([H])CC[C@]2([H])CC(=O)C=1O
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
4.63
Molar Refractivity
109.64
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Created at
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Updated at
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