Pyrraculomycin

methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Also Known As: Pyrraculomycin|Cinerubin Y|2-Hydroxyaclacinomycin B|1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-2,5,7,10-tetrahydroxy-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranoxyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-|methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate|Methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate|methyl (1R,2R,4S)-4-((2R,4S,5S,6S)-4-(dimethylamino)-5-((2S,4S,5S,6S)-4-hydroxy-6-methyl-5-(((2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl)oxy)oxan-2-yl)oxy-6-methyloxan-2-yl)oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate|Methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Molecular Formula	C42H51NO16
Molecular Weight	825.3208 g/mol
LogP	2.6393
Topological Polar Surface Area	237.28 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	17
Rotatable Bonds	9
Exact Mass	825.3208
Monoisotopic Mass	825.3208
Heavy Atoms	59
Complexity	2037.9126

Chemical Identifiers

CAS Number	88477-80-9
SMILES	CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)N(C)C)O