Saframycin Y3

(2S)-2-amino-N-[[(1S,2S,10R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]propanamide

Also Known As: Saframycin Y3|Saframycin-Y3|(2S)-2-amino-N-[[(1S,2S,10R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]propanamide|n-{[(6r,9r,14as,15s)-7-cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4h-6,15-epiminoisoquino[3,2-b][3]benzazocin-9-yl]methyl}-l-alaninamide|Propanamide, 2-amino-N-((7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-, (6R-(6alpha,7beta,9alpha(S*),14abeta,15alpha))-|(2S)-2-Amino-N-{[(6R,9R,14aS,15S)-7-cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl]methyl}propanimidic acid|2-Amino-N-[(7-cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]propanimidic acid

Molecular Formula	C29H33N5O7
Molecular Weight	563.238 g/mol
LogP	-0.7
Topological Polar Surface Area	172.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	11
Rotatable Bonds	5
Exact Mass	563.238
Monoisotopic Mass	563.238
Heavy Atoms	41
Complexity	1490.0

Chemical Identifiers

CAS Number	24749-06-2
SMILES	CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@@H]4C5=C(C[C@@H](N4C)C(N3[C@H]2CNC(=O)[C@H](C)N)C#N)C(=O)C(=C(C5=O)OC)C)OC
InChIKey	KLKJKXQSKPPFSJ-XFPFBUNZSA-N