Structure Database (LMSD)
Systematic Name
3,7-Dioxo-5α-cholestan-26-oic acid
Synonyms
LM ID
LMST04030133
Formula
Exact Mass
Calculate m/z
430.30831
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)
OUQMLKCDAUAMKU-RYPQTBJDSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18-,20-,21+,22+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(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
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
453.46
Topological Polar Surface Area
71.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
5.92
Molar Refractivity
120.43
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Created at
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Updated at
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