Erythromycin, 9-deoxo-9-(((4-iodophenyl)sulfonyl)amino)-, (9S)-

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Basic information

CAS: 61066-19-1
Standard SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(I)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ZRMKMCJWCZIQSC-YFJLQBARSA-N
Molecular formula: C43H73IN2O14S
Average molar mass: 1,001 g/mol
Monoisotopic mass: 1,000.38272

Names & identifiers

Preferred name: Erythromycin, 9-deoxo-9-(((4-iodophenyl)sulfonyl)amino)-, (9S)-
IUPAC: N-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-4-iodobenzenesulfonamide
English name: (9S)-9-Deoxo-9-[[(4-iodophenyl)sulfonyl]amino]erythromycin
Molecular formula: C43H73IN2O14S
Molecular weight: 1001.01

Names & synonyms

61066-19-1Erythromycin, 9-deoxo-9-(((4-iodophenyl)sulfonyl)amino)-, (9S)-RefChem:1084257BRN 1677062N-(4-Iodobenzenesulfonyl)erythromycylamine(9S)-9-Deoxo-9-(((4-iodophenyl)sulfonyl)amino)erythromycin(9S)-9-Deoxo-9-[[(4-iodophenyl)sulfonyl]amino]erythromycinErythromycin, 9-deoxo-9-[[(4-iodophenyl)sulfonyl]amino]-, (9S)- (9CI)

Database identifiers

CAS: 61066-19-1
PubChem CID: 88113

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 231 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 16
Rotatable bonds: 10
Heavy atoms: 61
Formal charge: 0
Complexity: 1,540

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Compound notes

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