Structure Database (LMSD)
Common Name
12R-acetoxy-7Z-punaglandin 3
Systematic Name
methyl 5S,6S,12R-triacetoxy-9-oxo-10-chloro-7Z,10E,14Z,17Z-prostatetraenoate-cyclo[8,12R]
Synonyms
LM ID
LMFA03120036
Formula
C27H35ClO9
Exact Mass
Calculate m/z
538.196963
Status
Active
3D model of 12R-acetoxy-7Z-punaglandin 3
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)
OPEISPBBJXUHDT-UMZOOEDQSA-N
InChi (Click to copy)
InChI=1S/C27H35ClO9/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/h7-8,10-11,16-17,23-24H,6,9,12-15H2,1-5H3/b8-7-,11-10-,21-16+/t23-,24-,27+/m0/s1
SMILES (Click to copy)
[C@@]1(OC(C)=O)(C/C=C\C/C=C\CC)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
37
Rings
1
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
533.86
Topological Polar Surface Area
122.27
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
5.29
Molar Refractivity
137.84
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Created at
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Updated at
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