(2S)-1-(2-acetamidoethanoyl)-N-[(2S)-1-[[2-[[(2S)-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]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-(2-acetamidoethanoyl)-N-[(2S)-1-[[2-[[(2S)-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]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-(2-acetamidoacetyl)-N-[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(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]amino]-2-oxo-ethyl]amino]-1-[(4-benzyloxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-(2-acetamido-1-oxoethyl)-N-[(2S)-1-[[2-[[(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]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[2-[[(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]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-(2-acetamidoacetyl)-N-[(1S)-1-[[2-[[(1S)-1-(4-benzoxybenzyl)-2-[[(1S)-1-benzyl-2-[[(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]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C69H79N7O19 MolecularWeight: 1310.40106

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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(CC6=CC=CC=C6)NC(=O)C(CC7=CC=C(C=C7)OCC8=CC=CC=C8)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C9CCCN9C(=O)CNC(=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](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CC=C(C=C7)OCC8=CC=CC=C8)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]9CCCN9C(=O)CNC(=O)C)O

InChI

InChI=1S/C69H79N7O19/c1-36(2)26-46(75-68(90)49-19-13-25-76(49)54(81)33-70-38(4)78)65(87)71-32-53(80)72-47(28-40-21-23-42(24-22-40)93-35-41-16-10-7-11-17-41)66(88)74-48(27-39-14-8-6-9-15-39)67(89)73-45-29-55(94-37(3)60(45)82)95-51-31-69(91,52(79)34-77)30-44-57(51)64(86)59-58(62(44)84)61(83)43-18-12-20-50(92-5)56(43)63(59)85/h6-12,14-18,20-24,36-37,45-49,51,55,60,77,82,84,86,91H,13,19,25-35H2,1-5H3,(H,70,78)(H,71,87)(H,72,80)(H,73,89)(H,74,88)(H,75,90)/t37-,45-,46-,47-,48-,49-,51-,55-,60+,69-/m0/s1