Structure Database (LMSD)
Common Name
15-ketocholestene
Systematic Name
3β-hydroxy-5α-cholest-8(14)-en-15-one
Synonyms
LM ID
LMST01010269
Formula
Exact Mass
Calculate m/z
400.33413
Sum Composition
Status
Curated
3D model of 15-ketocholestene
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)
LINVVMHRTUSXHL-GGVPDPBRSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,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(=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
5
Van der Waals Molecular Volume
438.52
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.00
Molar Refractivity
120.02
Admin
Created at
-
Updated at
-