Structure Database (LMSD)
Common Name
6-oxocholestanol
Systematic Name
5α-cholestan-6-oxo-3β-ol
Synonyms
- 6-ketocholestanol
LM ID
LMST01010276
Formula
Exact Mass
Calculate m/z
402.34978
Sum Composition
Status
Active
3D model of 6-oxocholestanol
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)
JQMQKOQOLPGBBE-ZNCJEFCDSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
SMILES (Click to copy)
[C@]12([H])[C@@]([H])([C@@]3(C)CC[C@H](O)C[C@]3([H])C(=O)C1)CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
441.16
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.93
Molar Refractivity
119.98
Admin
Created at
-
Updated at
22nd Feb 2021