Structure Database (LMSD)
Common Name
20-acetoxy-clavulone I
Systematic Name
methyl 4R,12S,20-triacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120005
Formula
Exact Mass
Calculate m/z
504.235935
Sum Composition
Status
Active
3D model of 20-acetoxy-clavulone I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LHIPZWGSDUHLAW-GLZYZVBFSA-N
InChi (Click to copy)
InChI=1S/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,19H2,1-4H3/b9-7-,12-11-,24-13-/t23-,27-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\CCCCCOC(=O)C)C=CC(=O)/C/1=C/C=C\[C@H](OC(C)=O)CCC(=O)OC
References
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
1
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
518.65
Topological Polar Surface Area
122.27
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
4.72
Molar Refractivity
133.04
Admin
Created at
-
Updated at
31st Jan 2024