Epelmycin E

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-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Also Known As: Epelmycin E|sigma-Rmn-A|epsilon-RMN-A|11-Hydroxyaclacinomycin A|HY-N14159|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-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate|1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-2,5,7,12-tetrahydroxy-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-|3,9-dihydroxy-11-[4-(2-piperidin-1-ylethoxy)-phenyl]-11H-benzo[a]fluorene|(1R)-2beta-Ethyl-1,2,3,4,6,11-hexahydro-2,5,7,12-tetrahydroxy-6,11-dioxo-4alpha-[[3-(dimethylamino)-4-O-[4-O-[[(2R)-tetrahydro-6alpha-methyl-5-oxo-2H-pyran]-2beta-yl]-2,6-dideoxy-alpha-L-galactopyranosyl]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl]oxy]naphthacene-1beta-carboxylic acid methyl ester|Methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxooxan-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-oxooxan-2-yl)oxyoxan-2-yl)oxy-6-methyloxan-2-yl)oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-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-OXOOXAN-2-YL]OXY}OXAN-2-YL]OXY}-6-METHYLOXAN-2-YL]OXY}-2-ETHYL-2,5,7,12-TETRAHYDROXY-6,11-DIOXO-1,2,3,4,6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE|Methyl 2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Molecular Formula	C42H53NO16
Molecular Weight	827.3364 g/mol
LogP	4.0
Topological Polar Surface Area	237.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	17
Rotatable Bonds	10
Exact Mass	827.3364
Monoisotopic Mass	827.3364
Heavy Atoms	59
Complexity	1560.0

Chemical Identifiers

CAS Number	76264-93-2
SMILES	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)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]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
InChIKey	DGBFPZUOWZFVHF-SMUQNYKLSA-N