Structure Database (LMSD)
Common Name
7-oxo-cholestenone
Systematic Name
Cholest-5-en-3,7-dione
Synonyms
- 7-keto-cholestenone
LM ID
LMST01010272
Formula
Exact Mass
Calculate m/z
398.31848
Sum Composition
Status
Active
3D model of 7-oxo-cholestenone
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)
SQPQMCUHNOULQL-KRQCSNJGSA-N
InChi (Click to copy)
InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,21-23,25H,6-15H2,1-5H3/t18-,21-,22+,23+,25+,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)CC[C@@]4([H])[C@]3([H])C(=O)C=C2CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
435.88
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
6.78
Molar Refractivity
118.44
Admin
Created at
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Updated at
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