Streptonigrin carboxamidoethanol

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Basic information

CAS: 99520-45-3
Standard SMILES: COC1=C(N)C(=O)c2nc(-c3nc(C(=O)NCCO)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
InChIKey: LUEPQQSLJCRYOG-UHFFFAOYSA-N
Molecular formula: C27H27N5O8
Average molar mass: 549.5 g/mol
Monoisotopic mass: 549.18596284

Names & identifiers

Preferred name: Streptonigrin carboxamidoethanol
IUPAC: 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-N-(2-hydroxyethyl)-3-methylpyridine-2-carboxamide

Names & synonyms

Streptonigrin carboxamidoethanolSTN-NHCH2CH20H99520-45-32-Pyridinecarboxamide, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-N-(2-hydroxyethyl)-3-methyl-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxy-phenyl)-N-(2-hydroxyethyl)-3-methyl-pyridine-2-carboxamide

Database identifiers

CAS: 99520-45-3
PubChem CID: 451397

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 209 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 12
Rotatable bonds: 8
Heavy atoms: 40
Formal charge: 0
Complexity: 994

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Compound notes

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