Structure Database (LMSD)

Common Name
4-epi-clavulone III
Systematic Name
methyl 4S,12S-diacetoxy-9-oxo-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120024
Status
Active
Exact Mass
Calculate m/z
446.230455
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)
QXSYLWTUKSQQCP-HLHGYDSDSA-N
InChi (Click to copy)
InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25+/m1/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C=C\[C@@H](OC(C)=O)CCC(OC)=O

References

Other Databases

LIPIDBANK ID
XPR8043
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 469.11
Topological Polar Surface Area 95.97
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.89
Molar Refractivity 121.59

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Created at
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Updated at
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