Picras-2-ene-1,16-dione, 11,13,14-trihydroxy-2,12-dimethoxy-, (11alpha,12beta)-
Basic information
- CAS
30248-06-7- Standard SMILES
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O- InChIKey
WTMHOKZZJFYIGE-FCESQLEQSA-N- Molecular formula
- C22H32O8
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.20971797
Overview
Nigakilactone H is a triterpenoid.
Names & identifiers
- Preferred name
- Picras-2-ene-1,16-dione, 11,13,14-trihydroxy-2,12-dimethoxy-, (11alpha,12beta)-
- IUPAC
- (1S,2S,6S,7S,9R,13S,14R,15R,16S,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Names & synonyms
NIGAKILACTONE H(1S,2S,6S,7S,9R,13S,14R,15R,16S,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione30248-06-7(1S,2S,6S,7S,9R,13S,14R,15R,16S,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadec-4-ene-3,11-dioneRefChem:1095601Picras-2-ene-1,16-dione, 11,13,14-trihydroxy-2,12-dimethoxy-, (11alpha,12beta)-Nigakilactone-HCHEBI:80874trihydroxy-dimethoxy-tetramethyl-[?]dioneC17032Q27151373
Database identifiers
- CAS
30248-06-7- PubChem CID
- 467797
- ChEBI
CHEBI:80874- Nikkaji
- J34.253J
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 824
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Related reactions
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Compound notes
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