Structure Database (LMSD)
Common Name
17,18-dehydro-clavulone I
Systematic Name
methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z,17Z-prostapentaenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120018
Formula
Exact Mass
Calculate m/z
444.214805
Sum Composition
Status
Active
3D model of 17,18-dehydro-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)
VNMUCAJMMSZIGB-PMPMEWTASA-N
InChi (Click to copy)
InChI=1S/C25H32O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h6-7,9-13,16,18,21H,5,8,14-15,17H2,1-4H3/b7-6-,10-9-,12-11-,22-13-/t21-,25-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\C/C=C\CC)C=CC(=O)/C/1=C/C=C\[C@H](OC(C)=O)CCC(=O)OC
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
1
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
466.47
Topological Polar Surface Area
95.97
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
7
logP
4.67
Molar Refractivity
121.50
Admin
Created at
-
Updated at
2nd Feb 2024