Sulfurmycin E

methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate

Also Known As: Sulfurmycin E|sulfurmycinE|Sulfurmycin F|methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate|1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S-(2alpha,5alpha,6beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyrano syl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-|1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-4-(2,6-dideoxy-4-O-((2S-(2-alpha,5-alpha,6-beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-|(1R)-1,2,3,4,6,11-Hexahydro-2alpha,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4alpha-[[4-O-[4-O-[(2S)-tetrahydro-5beta-hydroxy-6alpha-methyl-2H-pyran-2beta-yl]-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl]-3-(dimethylamino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl]oxy]-1beta-naphthacenecarboxylic acid methyl ester|methyl (1R,2S,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Molecular Formula	C43H55NO16
Molecular Weight	841.3521 g/mol
LogP	2.6
Topological Polar Surface Area	237.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	17
Rotatable Bonds	11
Exact Mass	841.3521
Monoisotopic Mass	841.3521
Heavy Atoms	60
Complexity	1580.0

Chemical Identifiers

CAS Number	83753-76-8
SMILES	C[C@H]1[C@@H](CC[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](O[C@H](C[C@@H]3N(C)C)O[C@H]4C[C@@]([C@@H](C5=CC6=C(C(=C45)O)C(=O)C7=C(C6=O)C=CC=C7O)C(=O)OC)(CC(=O)C)O)C)C)O
InChIKey	ONRDFNTYASFICP-VIKSYLFQSA-N