Structure Database (LMSD)
Common Name
12R-acetoxy-punaglandin 4
Systematic Name
methyl 5S,6S,12R-triacetoxy-9-oxo-10-chloro-7E,10E,14Z-prostatrienoate-cyclo[8,12R]
Synonyms
LM ID
LMFA03120034
Formula
C27H37O9Cl
Exact Mass
Calculate m/z
540.212613
Status
Active
3D model of 12R-acetoxy-punaglandin 4
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
ANXQDHSEXVYWJM-KUSXHKPHSA-N
InChi (Click to copy)
InChI=1S/C27H37ClO9/c1-6-7-8-9-10-11-15-27(37-20(4)31)17-22(28)26(33)21(27)16-24(36-19(3)30)23(35-18(2)29)13-12-14-25(32)34-5/h10-11,16-17,23-24H,6-9,12-15H2,1-5H3/b11-10-,21-16-/t23-,24-,27+/m0/s1
SMILES (Click to copy)
[C@@]1(OC(C)=O)(C/C=C\CCCCC)C=C(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@@H](OC(C)=O)CCCC(=O)OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
1
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
536.50
Topological Polar Surface Area
122.27
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
5.51
Molar Refractivity
137.93
Admin
Created at
-
Updated at
3rd Jun 2021