Structure Database (LMSD)

Common Name
7Z-punaglandin 3
Systematic Name
methyl 5S,6S-diacetoxy-9-oxo-10-chloro-12R-hydroxy-7Z,10E,14Z,17Z-prostatetraenoate-cyclo[8,12R]
Synonyms
LM ID
LMFA03120035
Status
Active
Exact Mass
Calculate m/z
496.186398
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)
DWJPUNIYVACWRP-UAMRPQEESA-N
InChi (Click to copy)
InChI=1S/C25H33ClO8/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/h6-7,9-10,15-16,21-22,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,19-15+/t21-,22-,25+/m0/s1
SMILES (Click to copy)
[C@@]1(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

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 493.11
Topological Polar Surface Area 116.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 4.72
Molar Refractivity 128.29

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Created at
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Updated at
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