Bruceanic Acid C
Basic information
- CAS
132587-60-1- Standard SMILES
COC(=O)C[C@H]1[C@H]2[C@H](O)[C@@H](O)[C@@]3(C(=O)OC)OCC24[C@H](C[C@@H]1C(C)=O)OC(=O)[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]43- InChIKey
FWLHCRBFRPFMOW-GTTKNSEZSA-N- Molecular formula
- C29H38O14
- Average molar mass
- 610.6 g/mol
- Monoisotopic mass
- 610.22615588
Overview
CID 6439338 has been reported in Brucea antidysenterica with data available.
Names & identifiers
- Preferred name
- Bruceanic Acid C
- IUPAC
- methyl (2R,3S,6S,8S,9S,10R,11S,12R,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
- English name
- bruceanic acid C
- Molecular formula
- C29H38O14
- Molecular weight
- 610.6
Names & synonyms
Bruceanic acid C132587-60-1RefChem:9176323,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,))orb1990846AKOS040736000Methyl (2R,3S,6S,8S,9S,10R,11S,12R,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylateT1260453,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-3,10-Ethano-1H,8H-furo[3,4-d][1]benzopyran-9-acetic acid, 8-acetyl-4-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S,3aS,4R,6aR,8R,9R,10S,10aR,11R,12S)- (9CI)
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 12
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,250
Physicochemical properties
- Boiling point
- 792.3 · 792.3±60.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 4.61 · 4.61±0.10(Predicted)
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Related reactions
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Compound notes
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