Structure Database (LMSD)
Common Name
7Z-punaglandin 4
Systematic Name
methyl 5S,6S-diacetoxy-9-oxo-10-chloro-12R-hydroxy-7Z,10E,14Z-prostatrienoate-cyclo[8,12R]
Synonyms
LM ID
LMFA03120037
Formula
C25H35ClO8
Exact Mass
Calculate m/z
498.202048
Status
Active
3D model of 7Z-punaglandin 4
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)
HMDYASDJIREJJW-HAUBZSQNSA-N
InChi (Click to copy)
InChI=1S/C25H35ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h9-10,15-16,21-22,31H,5-8,11-14H2,1-4H3/b10-9-,19-15+/t21-,22-,25+/m0/s1
SMILES (Click to copy)
[C@@]1(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
References
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
1
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
495.75
Topological Polar Surface Area
116.20
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
8
logP
4.94
Molar Refractivity
128.39
Admin
Created at
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Updated at
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