Structure Database (LMSD)
Common Name
preclavulone lactone II
Systematic Name
9-oxo-5E,10Z,14Z-prostatrienoic acid-1,4R-lactone-cyclo[8S,12R]
Synonyms
3D model of preclavulone lactone II
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)
IOEBLBXUQYAOAK-BYPXHCDTSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-9-16-12-14-19(21)18(16)11-8-10-17-13-15-20(22)23-17/h6-8,10,12,14,16-18H,2-5,9,11,13,15H2,1H3/b7-6-,10-8+/t16-,17+,18+/m1/s1
SMILES (Click to copy)
[C@@H]1(C/C=C\CCCCC)C=CC(=O)[C@H]1C/C=C/[C@H]1CCC(=O)O1
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
2
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
343.01
Topological Polar Surface Area
45.44
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
4.82
Molar Refractivity
92.41
Admin
Created at
-
Updated at
2nd Feb 2024