Bruceanic Acid A Methyl Ester
Basic information
- CAS
53663-08-4- Standard SMILES
COC(=O)CC1(C)C(C(C)=O)CC2OC(=O)C(OC(=O)/C=C(\C)C(C)C)C3C4(C(=O)OC)OCC23C1C(O)C4O- InChIKey
YGHOWFTZPVOCHA-UHFFFAOYSA-N- Molecular formula
- C28H38O12
- Average molar mass
- 566.6 g/mol
- Monoisotopic mass
- 566.23632664
Overview
Methyl bruceanic acid A has been reported in Brucea antidysenterica with data available.
Names & identifiers
- Preferred name
- Bruceanic Acid A Methyl Ester
- IUPAC
- methyl 8-acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
- English name
- bruceanic acid A methyl ester
- Molecular formula
- C28H38O12
- Molecular weight
- 566.6
Names & synonyms
Methyl bruceanic acid ABruceanic acid A methyl ester53663-08-4methyl 8-acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylatemethyl 8-acetyl-3-((E)-3,4-dimethylpent-2-enoyl)oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-5,14-dioxatetracyclo(8.5.0.01,6.02,13)pentadecane-13-carboxylateRefChem:1217193,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, methyl ester, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))NSC238184BRUCEANTIN DECOMP. (B611103F121 AND K121)NSC 238184NSC-2381843,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, methyl ester, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-
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Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,140
Physicochemical properties
- Boiling point
- 688.994 · 688.994±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.35 · 1.350±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.278 · 12.278±0.70(predicted)
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