Basic information
- CAS
53663-03-9- Standard SMILES
COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(C)=O)[C@@H]24- InChIKey
WAYNIXHIORQRDI-RWLFMTGCSA-N- Molecular formula
- C23H28O11
- Average molar mass
- 480.5 g/mol
- Monoisotopic mass
- 480.16316171
Overview
Isobrucein B is a triterpenoid.
Names & identifiers
- Preferred name
- Isobrucein B
- IUPAC
- methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-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
Names & synonyms
Isobrucein B53663-03-9methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-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-carboxylateNSC238181methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-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:1490625-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dioneISOBRUCEINE BCHEMBL475082AC1L40YMNSC-238181NSC 238181
Show more names
CHEBI:5988SCHEMBL31237975DTXSID80968432C08770Q27106964Methyl 15beta-(acetyloxy)-1beta,11beta,12alpha-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oatePicras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta)-
Database identifiers
- CAS
53663-03-9
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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