Nigakilactone E
Basic information
- CAS
28360-79-4- Standard SMILES
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C- InChIKey
ISYHXQAQWVPQKA-SNPVAWBPSA-N- Molecular formula
- C24H34O8
- Average molar mass
- 450.5 g/mol
- Monoisotopic mass
- 450.22536804
Overview
Nigakilactone E is a triterpenoid.
Names & identifiers
- Preferred name
- Nigakilactone E
- IUPAC
- [(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
Names & synonyms
Nigakilactone E[(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetateCHEBI:80872C17030(hydroxy-dimethoxy-tetramethyl-dioxo-[?]yl) acetateQ27151369
Database identifiers
- CAS
28360-79-4- PubChem CID
- 467798
- ChEBI
CHEBI:80872- Nikkaji
- J34.255F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 881
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Related reactions
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Compound notes
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