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

Systemtic Name: (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-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-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-N-[(1S)-1-[[2-[[(1S)-1-(benzyloxymethyl)-2-[[(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-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-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-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-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-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-N-[(1S)-1-[[2-[[(1S)-1-(benzoxymethyl)-2-[[(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-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C65H81N7O19 MolecularWeight: 1264.37414

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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=CC=C(C=C6)O)NC(=O)C(COCC7=CC=CC=C7)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C8CCCN8)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=CC=C(C=C6)O)NC(=O)[C@H](COCC7=CC=CC=C7)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]8CCCN8)O

InChI

InChI=1S/C65H81N7O19/c1-32(2)22-42(70-61(83)40-15-11-21-66-40)60(82)67-28-49(76)68-45(31-89-30-36-12-8-7-9-13-36)64(86)72-44(24-35-17-19-37(74)20-18-35)63(85)71-43(23-33(3)4)62(84)69-41-25-50(90-34(5)55(41)77)91-47-27-65(87,48(75)29-73)26-39-52(47)59(81)54-53(57(39)79)56(78)38-14-10-16-46(88-6)51(38)58(54)80/h7-10,12-14,16-20,32-34,40-45,47,50,55,66,73-74,77,79,81,87H,11,15,21-31H2,1-6H3,(H,67,82)(H,68,76)(H,69,84)(H,70,83)(H,71,85)(H,72,86)/t34-,40-,41-,42-,43-,44-,45-,47-,50-,55+,65-/m0/s1