Saframycin D

N-[[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide

Also Known As: Saframycin D|N-[[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide|Propanamide, N-((6,7,9,10,13,14,14a,15-octahydro-1,4-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-, (6R-(6-alpha,9-beta,14a-alpha,15-alpha))-|N-(((1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo(11.7.1.02,11.04,9.015,20)henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl)-2-oxopropanamide|N-[(1,4-Dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]-2-oxopropanamide|N-[[(6R)-6,7,9,10,13,14,14aalpha,15-Octahydro-1,4-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6alpha,15alpha-epimino-5H-isoquino[3,2-b][3]benzazocin-9beta-yl]methyl]-2-oxopropionamide|N-{[(6S,9R,14aS,15S)-1,4-Dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl]methyl}-2-oxopropanamide

Molecular Formula	C28H31N3O9
Molecular Weight	553.20605 g/mol
LogP	0.9
Topological Polar Surface Area	163.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	11
Rotatable Bonds	5
Exact Mass	553.20605
Monoisotopic Mass	553.20605
Heavy Atoms	40
Complexity	1240.0

Chemical Identifiers

CAS Number	66082-30-2
SMILES	CC1=C(C2=C([C@H]3[C@@H]4CC5=C([C@@H](N4C[C@@H](C2=O)N3C)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O
InChIKey	JRGSNFZUTBSLSG-ZKNHNOBHSA-N