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
Status
Active
Exact Mass
Calculate m/z
538.196963
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Other Databases

LIPIDBANK ID
XPR8024
PubChem CID

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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