Bruceanol B
Basic information
- CAS
101391-05-3- Standard SMILES
CCCCCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OC)OCC23[C@@H]14- InChIKey
NZDAVMOPAYYVCK-FIUJHEBUSA-N- Molecular formula
- C27H36O11
- Average molar mass
- 536.6 g/mol
- Monoisotopic mass
- 536.22576196
Overview
bruceanol B has been reported in Brucea antidysenterica with data available.
Names & identifiers
- Preferred name
- Bruceanol B
- IUPAC
- methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-hexanoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
- English name
- bruceanol B
- Molecular formula
- C27H36O11
- Molecular weight
- 536.57
Names & synonyms
Bruceanol BBruceanol-B101391-05-3DTXSID90906123methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-hexanoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylatePicras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-((1-oxopentyl)oxy)-, methyl ester, (1beta,11beta,12alpha,15beta)-methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-hexanoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylateRefChem:121723DTXCID501335221Methyl (8xi)-15beta-(hexanoyloxy)-1beta,11beta,12alpha-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate13,20-Epoxy-1β,11β,12α-trihydroxy-2,16-dioxo-15β-[(1-oxopentyl)oxy]picras-3-en-21-oic acid methyl esterPicras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methyl ester, (1β,11β,12α,15β)-
Database identifiers
- CAS
101391-05-3
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Boiling point
- 718.8 · 718.8±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 11.97 · 11.97±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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