Structure Database (LMSD)

Common Name
20-acetoxy-clavulone I
Systematic Name
methyl 4R,12S,20-triacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120005
Status
Active
Exact Mass
Calculate m/z
504.235935
Formula
Abbrev


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)
LHIPZWGSDUHLAW-GLZYZVBFSA-N
InChi (Click to copy)
InChI=1S/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,19H2,1-4H3/b9-7-,12-11-,24-13-/t23-,27-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\CCCCCOC(=O)C)C=CC(=O)/C/1=C/C=C\[C@H](OC(C)=O)CCC(=O)OC

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 518.65
Topological Polar Surface Area 122.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.72
Molar Refractivity 133.04

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Created at
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Updated at
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