N-Aconityldaunomycin

(2Z)-2-[2-[[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-2-oxoethylidene]butanedioic acid

Also Known As: N-Aconityldaunomycin|N-cis-Aconityldaunomycin|N-ADM|Cis-aconityl-daunomycin|(2Z)-2-[2-[[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-2-oxoethylidene]butanedioic acid|5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((2,3,6-trideoxy-3-((3,4-dicarboxy-1-oxo-2-butenyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (8S-(8alpha,10alpha(Z)))-

Molecular Formula	C33H33NO15
Molecular Weight	683.185 g/mol
LogP	0.6721
Topological Polar Surface Area	263.52 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	13
Rotatable Bonds	9
Exact Mass	683.185
Monoisotopic Mass	683.185
Heavy Atoms	49
Complexity	1830.2738

Chemical Identifiers

CAS Number	80445-77-8
SMILES	C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)/C=C(/CC(=O)O)\C(=O)O)O