20-acetoxy-clavulone I
Basic information
- CAS
88216-91-5- Standard SMILES
COC(=O)CC[C@H](/C=C\C=C1\C(=O)C=C[C@]1(C/C=C\CCCCCOC(C)=O)OC(C)=O)OC(C)=O- InChIKey
LHIPZWGSDUHLAW-GLZYZVBFSA-N- Molecular formula
- C27H36O9
- Average molar mass
- 504.6 g/mol
Overview
20-acetoxy-clavulone I is a clavulone.
Names & identifiers
- Preferred name
- 20-acetoxy-clavulone I
- IUPAC
- methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
- English name
- (4R,5Z,7E,12S,14Z)-4,12,20-Tris(acetyloxy)-9-oxo-5,7,10,14-prostatetren-1-oic acid methyl ester
- Molecular formula
- C27H36O9
- Molecular weight
- 504.57
Names & synonyms
20-acetoxy-clavulone Imethyl 4R,12S,20-triacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoatemethyl 4R,12S,20-triacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo(8,12)methyl (Z,4R,7E)-4-acetyloxy-7-((2S)-2-acetyloxy-2-((Z)-8-acetyloxyoct-2-enyl)-5-oxocyclopent-3-en-1-ylidene)hept-5-enoateRefChem:89546FA 27:9;O7CHEBI:185627LMFA0312000520-Acetoxyclavulone I(4R,5Z,7E,12S,14Z)-4,12,20-Tris(acetyloxy)-9-oxo-5,7,10,14-prostatetren-1-oic acid methyl esterProsta-5,7,10,14-tetraen-1-oic acid, 4,12,20-tris(acetyloxy)-9-oxo-, methyl ester, (4R,5Z,7E,12α,14Z)- (9CI)
Database identifiers
- CAS
88216-91-5- ChEBI
CHEBI:185627- Nikkaji
- J156.710A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 19
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 910
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Eicosanoids [FA03] -> Clavulones [FA0312]
Physicochemical properties
- Boiling point
- 601.557 · 601.557±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.161 · 1.161±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…