Basic information
- CAS
152645-85-7- Standard SMILES
COC(=O)[C@@]12COC34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O- InChIKey
QUFIQQXAIBYXLR-HEVMZGAASA-N- Molecular formula
- C28H38O11
- Average molar mass
- 550.6 g/mol
- Monoisotopic mass
- 550.24141202
Overview
Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))- has been reported in Brucea antidysenterica with data available.
Names & identifiers
- Preferred name
- Bruceanol E
- IUPAC
- methyl (2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
Names & synonyms
DTXSID601100978Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))-152645-85-7RefChem:917636DTXCID701766981Bruceanol ECHEBI:65527methyl (2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-((E)-3,4-dimethylpent-2-enoyl)oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadecane-17-carboxylateNSC368672SY8GAZ4AAB
Database identifiers
- CAS
152645-85-7- PubChem CID
- 6444293
- DTXSID
DTXSID601100978- ChEMBL
CHEMBL506185
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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