(2S)-1-ethanoyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-ethanoyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-acetyl-N-[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-phenyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-oxanyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-acetyl-N-[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-3-phenyl-propyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C64H81N9O18 MolecularWeight: 1264.37744

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC6=CN=CN6)NC(=O)C(CCC7=CC=CC=C7)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C8CCCN8C(=O)C)O

Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CCC7=CC=CC=C7)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]8CCCN8C(=O)C)O

InChI

InChI=1S/C64H81N9O18/c1-31(2)21-41(72-63(87)44-16-12-20-73(44)34(6)75)59(83)66-28-48(77)68-39(19-18-35-13-9-8-10-14-35)60(84)71-43(23-36-27-65-30-67-36)62(86)70-42(22-32(3)4)61(85)69-40-24-49(90-33(5)54(40)78)91-46-26-64(88,47(76)29-74)25-38-51(46)58(82)53-52(56(38)80)55(79)37-15-11-17-45(89-7)50(37)57(53)81/h8-11,13-15,17,27,30-33,39-44,46,49,54,74,78,80,82,88H,12,16,18-26,28-29H2,1-7H3,(H,65,67)(H,66,83)(H,68,77)(H,69,85)(H,70,86)(H,71,84)(H,72,87)/t33-,39-,40-,41-,42-,43-,44-,46-,49-,54+,64-/m0/s1