epsilon-ISORMN-A

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-2,5,7,10,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Also Known As: epsilon-ISORMN-A|sigma-Isormn-A|11-Hydroxycinerubin A|sigma-Isorhodomycin rdc|1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-2,5,7,10,12-pentahydroxy-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))-|G-6|Methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-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-2,5,7,10,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Molecular Formula	C42H53NO17
Molecular Weight	843.33136 g/mol
LogP	3.6
Topological Polar Surface Area	258.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	18
Rotatable Bonds	10
Exact Mass	843.33136
Monoisotopic Mass	843.33136
Heavy Atoms	60
Complexity	1600.0

Chemical Identifiers

CAS Number	76264-94-3
SMILES	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)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]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
InChIKey	PVOZBLLCDWUBEP-FRKBZVPNSA-N