Structure Database (LMSD)
Common Name
6-oxocampestanol
Systematic Name
6-oxo-campestan-3β-ol
Synonyms
LM ID
LMST01030133
Formula
Exact Mass
Calculate m/z
416.36543
Sum Composition
Status
Active
3D model of 6-oxocampestanol
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)
NBJZGNFIZZWBOJ-JSHJXQBASA-N
InChi (Click to copy)
InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)C(C)C)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
458.46
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.18
Molar Refractivity
124.53
Admin
Created at
-
Updated at
-