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

Systemtic Name: (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(aminocarbonylamino)-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-pentan-2-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-1-ethanoyl-pyrrolidine-2-carboxamide Openeye Name: (2S)-1-acetyl-N-[(1S)-1-[[2-[[(1S)-1-[[(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]-4-ureido-butyl]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)-5-(carbamoylamino)-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-oxopentan-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)-5-(carbamoylamino)-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-oxopentan-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)-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]-4-ureido-butyl]carbamoyl]-3-phenyl-propyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C64H85N9O19 MolecularWeight: 1284.4086

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

InChI

InChI=1S/C64H85N9O19/c1-31(2)24-41(72-62(87)43-18-13-23-73(43)34(6)75)58(83)67-29-47(77)68-39(21-20-35-14-9-8-10-15-35)60(85)69-38(17-12-22-66-63(65)88)59(84)71-42(25-32(3)4)61(86)70-40-26-48(91-33(5)53(40)78)92-45-28-64(89,46(76)30-74)27-37-50(45)57(82)52-51(55(37)80)54(79)36-16-11-19-44(90-7)49(36)56(52)81/h8-11,14-16,19,31-33,38-43,45,48,53,74,78,80,82,89H,12-13,17-18,20-30H2,1-7H3,(H,67,83)(H,68,77)(H,69,85)(H,70,86)(H,71,84)(H,72,87)(H3,65,66,88)/t33-,38-,39-,40-,41-,42-,43-,45-,48-,53+,64-/m0/s1