N-Benzyladriamycin-14-valerate

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate

Also Known As: N-Benzyladriamycin-14-valerate|AD 198|AD-198|N-Benzyladriamycin 14-valerate|[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate|2-[(2s,4s)-4-{[3-(benzylamino)-2,3,6-trideoxy-|A-l-lyxo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl pentanoate|Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranoxyl)oxy)-2-naphthacenyl)-2-oxoethyl ester, (2S-cis)-|(8S,10S)-10-(3-Benzylamino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyloxy)-7,8,9,10-tetrahydro-6,8alpha,11-trihydroxy-8-(valeryloxyacetyl)-1-methoxy-5,12-naphthacenedione|2-(1,2,3,4,6,11-Hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl (2S,4S)-pentanoate|2-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-(BENZYLAMINO)-5-HYDROXY-6-METHYLOXAN-2-YL]OXY}-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-1,2,3,4,6,11-HEXAHYDROTETRACEN-2-YL]-2-OXOETHYL PENTANOATE|2-[(2S,4S)-4-{[3-(Benzylamino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl pentanoate

Molecular Formula	C39H43NO12
Molecular Weight	717.2785 g/mol
LogP	4.7
Topological Polar Surface Area	198.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	13
Rotatable Bonds	13
Exact Mass	717.2785
Monoisotopic Mass	717.2785
Heavy Atoms	52
Complexity	1290.0

Chemical Identifiers

CAS Number	6300-07-8
SMILES	CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NCC6=CC=CC=C6)O
InChIKey	IUKSGXMOHXEUJY-YWVRLZQXSA-N