Structure Database (LMSD)
Common Name
Cholesteryl acetate
Systematic Name
3β-acetoxycholest-5-ene
Synonyms
LM ID
LMST01010245
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Active
3D model of Cholesteryl acetate
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)
XUGISPSHIFXEHZ-VEVYEIKRSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
O(C(=O)C)[C@@H]1CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
473.12
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
8.25
Molar Refractivity
129.11
Admin
Created at
-
Updated at
9th Jun 2022