Trisarubicinol

(9S)-7-[(2R,4S,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-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione

Also Known As: Trisarubicinol|(9S)-7-[(2R,4S,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-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione|5,12-Naphthacenedione, 7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-8-(1-hydroxyethyl)-10-((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)-|5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-(1-hydroxyethyl)-1,6,8,11-tetrahydroxy-10-((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)-|(3S)-3,5,10,12-Tetrahydroxy-3-(1-hydroxyethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl (4xi)-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-threo-hexopyranoside|3,5,10,12-Tetrahydroxy-3-(1-hydroxyethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranoside

Molecular Formula	C40H51NO15
Molecular Weight	785.32587 g/mol
LogP	2.7
Topological Polar Surface Area	231.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	16
Rotatable Bonds	8
Exact Mass	785.32587
Monoisotopic Mass	785.32587
Heavy Atoms	56
Complexity	1450.0

Chemical Identifiers

CAS Number	80470-08-2
SMILES	C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@@H](O[C@H](C[C@@H]2N(C)C)OC3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)O)O)(C(C)O)O)C)O)O[C@H]7CCC(=O)[C@@H](O7)C
InChIKey	RFRIIINGCQOYCL-QCPFSNFXSA-N