Clavulone IV
Basic information
- CAS
85611-86-5- Standard SMILES
CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O- InChIKey
QXSYLWTUKSQQCP-FKVRNRQVSA-N- Molecular formula
- C25H34O7
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.23045342
Overview
Clavulone IV is a methyl ester, a clavulone and an acetate ester.
Names & identifiers
- Preferred name
- Clavulone IV
- IUPAC
- methyl (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
- English name
- (-)-Claviridenone a
- Molecular formula
- C25H34O7
- Molecular weight
- 446.53326
Names & synonyms
Clavulone IV85611-86-5methyl (Z,4R,7Z)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoatemethyl 4R,12S-diacetoxy-9-oxo-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]FA 25:8;O5CHEBI:34645DTXSID00415216LMFA03120004Q27116198methyl (4R,5Z,7Z,14Z)-4,12-diacetoxy-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oateMethyl (4R,5Z,7Z,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oateClaviridenone A
Show more names
(-)-Claviridenone A(4R,5Z,7Z,14Z)-4,12α-Bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetren-1-oic acid methyl ester
Database identifiers
- CAS
85611-86-5- PubChem CID
- 5282267
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 16
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 788
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Eicosanoids [FA03] -> Clavulones [FA0312]
Physicochemical properties
- optical activity
- -82.2 · -82.2 (CHCl3)
Chemistry & industry
Additional notes
DefinitionChEBI: Clavulone IV is a clavulone, an acetate ester and a methyl ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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