(5S,10R)-7,9-dibromo-N-[4-[[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carbonyl]amino]-3-oxo-butyl]-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide

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Basic information

CAS: 73622-23-8
Standard SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCC(=O)CNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2
InChIKey: LPBNXOLVSVGFDX-UWXQAFAOSA-N
Molecular formula: C24H24Br4N4O9
Average molar mass: 832.1 g/mol
Monoisotopic mass: 827.82768

Names & identifiers

Preferred name: (5S,10R)-7,9-dibromo-N-[4-[[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carbonyl]amino]-3-oxo-butyl]-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide
IUPAC: (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Names & synonyms

(5S,10R)-7,9-dibromo-N-[4-[[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carbonyl]amino]-3-oxo-butyl]-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide(5S,6R)-7,9-Dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide11-Oxoxyaerothionin

Database identifiers

CAS: 73622-23-8
PubChem CID: 466455
Nikkaji: J668.226J

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 177 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 11
Rotatable bonds: 9
Heavy atoms: 41
Formal charge: 0
Complexity: 1,360

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Compound notes

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