(2S)-N-[(2S)-5-(aminocarbonylamino)-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]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]-1-ethanoyl-pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-5-(aminocarbonylamino)-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]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]-1-ethanoyl-pyrrolidine-2-carboxamide Openeye Name: (2S)-1-acetyl-N-[(1S)-1-[[2-[[(1S)-1-[[(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]carbamoyl]-3-phenyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-4-ureido-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-acetyl-N-[(2S)-5-(carbamoylamino)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-acetyl-N-[(2S)-5-(carbamoylamino)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-acetyl-N-[(1S)-1-[[2-[[(1S)-1-[[(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]carbamoyl]-3-phenyl-propyl]amino]-2-keto-ethyl]carbamoyl]-4-ureido-butyl]pyrrolidine-2-carboxamide Formula: C58H74N8O18 MolecularWeight: 1171.25096

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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(CCC6=CC=CC=C6)NC(=O)CNC(=O)C(CCCNC(=O)N)NC(=O)C7CCCN7C(=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](CCC6=CC=CC=C6)NC(=O)CNC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@@H]7CCCN7C(=O)C)O

InChI

InChI=1S/C58H74N8O18/c1-28(2)22-37(65-54(77)35(19-18-31-12-7-6-8-13-31)62-42(70)26-61-53(76)34(15-10-20-60-57(59)80)63-56(79)38-16-11-21-66(38)30(4)68)55(78)64-36-23-43(83-29(3)48(36)71)84-40-25-58(81,41(69)27-67)24-33-45(40)52(75)47-46(50(33)73)49(72)32-14-9-17-39(82-5)44(32)51(47)74/h6-9,12-14,17,28-29,34-38,40,43,48,67,71,73,75,81H,10-11,15-16,18-27H2,1-5H3,(H,61,76)(H,62,70)(H,63,79)(H,64,78)(H,65,77)(H3,59,60,80)/t29-,34-,35-,36-,37-,38-,40-,43-,48+,58-/m0/s1