(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-thiophen-3-yl-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-thiophen-3-yl-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]-2-oxo-1-(3-thienylmethyl)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-(3-thiophenyl)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-thiophen-3-ylpropan-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)-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-1-(3-thenyl)ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C60H71N7O18S MolecularWeight: 1210.30684

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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=CSC=C7)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C8CCCN8C(=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=CSC=C7)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]8CCCN8C(=O)CNC(=O)C)O

InChI

InChI=1S/C60H71N7O18S/c1-29(2)19-37(66-59(81)40-14-10-17-67(40)45(72)26-61-31(4)69)56(78)62-25-44(71)63-38(21-33-16-18-86-28-33)57(79)65-39(20-32-11-7-6-8-12-32)58(80)64-36-22-46(84-30(3)51(36)73)85-42-24-60(82,43(70)27-68)23-35-48(42)55(77)50-49(53(35)75)52(74)34-13-9-15-41(83-5)47(34)54(50)76/h6-9,11-13,15-16,18,28-30,36-40,42,46,51,68,73,75,77,82H,10,14,17,19-27H2,1-5H3,(H,61,69)(H,62,78)(H,63,71)(H,64,80)(H,65,79)(H,66,81)/t30-,36-,37-,38-,39-,40-,42-,46-,51+,60-/m0/s1