Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03120030
Common Name12S-acetoxy-punaglandin 2
Systematic Namemethyl 5S,6R,7R,12S-tetraacetoxy-9-oxo-10-chloro-10Z,14Z-prostadienoate-
cyclo[8R,12S]
Synonyms-
Exact Mass
600.2337 (neutral)    Calculate m/z:
FormulaC29H41ClO11
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Halogenated fatty acids[FA0109], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8018
PubChem CID5283245
InChIKeyQCXWMBWSNWERAP-OSOZVZRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H41ClO11/c1-7-8-9-10-11-12-16-29(41-21(5)34)17-22(30)26(36)25(29)28(
40-20(4)33)27(39-19(3)32)23(38-18(2)31)14-13-15-24(35)37-6/h11-12,17,23,25,27-28
H,7-10,13-16H2,1-6H3/b12-11-/t23-,25+,27+,28+,29+/m0/s1
SMILES[C@@]1(OC(=O)C)(C/C=C\CCCCC)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@
H](OC(C)=O)CCCC(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings1Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
588.68Topological Polar
Surface Area
148.57Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
11
 logP5.42Molar
Refractivity
149.41