Xenocoumacin 2
Basic information
- CAS
105688-00-4- Standard SMILES
CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1- InChIKey
GJFFPZMEAWWELD-UHFFFAOYSA-N- Molecular formula
- C21H30N2O6
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.21038668
Overview
Xenocoumacin 2 is a 2-benzopyran.
Names & identifiers
- Preferred name
- Xenocoumacin 2
- IUPAC
- 2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-pyrrolidin-2-ylpropanamide
- English name
- xenocoumacin 2
- Molecular formula
- C21H30N2O6
- Molecular weight
- 406.4727
Names & synonyms
Xenocoumacin 2105688-00-42,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-pyrrolidin-2-ylpropanamide2,3-dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)-3-pyrrolidin-2-ylpropanamideRefChem:195253CHEMBL522314SCHEMBL29885588DTXSID60909681CHEBI:216170N-(1-(3,4-Dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)-alpha,beta-dihydroxy-2-pyrrolidinepropanamide2,3-Dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-3-(pyrrolidin-2-yl)propanimidic acid2-Pyrrolidinepropanamide, N-(1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)-alpha,beta-dihydroxy-
Show more names
Xenocoumacin IIN-[1-(3,4-Dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl]-4,7-imino-2,3-dihydroxyheptanamide
Database identifiers
- CAS
105688-00-4- PubChem CID
- 129089
- DTXSID
DTXSID60909681- ChEMBL
CHEMBL522314- ChEBI
CHEBI:216170- Nikkaji
- J168.872C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 586
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Related reactions
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Compound notes
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