[(2R)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[4-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyloxymethyl]phenyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]azanium dichloride

Systemtic Name: [(2R)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[4-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyloxymethyl]phenyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]azanium dichloride Openeye Name: [(1R)-2-[[(1S)-2-[[(1S)-5-azaniumyl-1-[[4-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]pentyl]amino]-1-(1H-indol-2-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium dichloride CAS Name: [(2R)-1-[[(2S)-1-[[(2S)-6-ammonio-1-[4-[[[4-[[[[(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]-oxomethoxy]methyl]anilino]-oxomethoxy]methyl]anilino]-1-oxohexan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]ammonium dichloride IUPAC Name: [(2R)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[4-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium dichloride Traditional Name: [(1R)-2-[[(1S)-2-[[(1S)-5-ammonio-1-[[4-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]pentyl]amino]-1-(1H-indol-2-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]ammonium dichloride Formula: C63H72Cl2N8O18 MolecularWeight: 1300.19458

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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)OCC6=CC=C(C=C6)NC(=O)OCC7=CC=C(C=C7)NC(=O)C(CCCC[NH3+])NC(=O)C(CC8=CC9=CC=CC=C9N8)NC(=O)C(C)[NH3+])O.[Cl-].[Cl-]

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)OCC6=CC=C(C=C6)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC8=CC9=CC=CC=C9N8)NC(=O)[C@@H](C)[NH3+])O.[Cl-].[Cl-]

InChI

InChI=1S/C63H70N8O18.2ClH/c1-31(65)58(79)70-44(24-38-23-35-9-4-5-11-41(35)66-38)60(81)69-42(12-6-7-22-64)59(80)67-36-18-14-33(15-19-36)29-86-61(82)68-37-20-16-34(17-21-37)30-87-62(83)71-43-25-48(88-32(2)53(43)74)89-46-27-63(84,47(73)28-72)26-40-50(46)57(78)52-51(55(40)76)54(75)39-10-8-13-45(85-3)49(39)56(52)77;;/h4-5,8-11,13-21,23,31-32,42-44,46,48,53,66,72,74,76,78,84H,6-7,12,22,24-30,64-65H2,1-3H3,(H,67,80)(H,68,82)(H,69,81)(H,70,79)(H,71,83);2*1H/t31-,32+,42+,43+,44+,46+,48+,53-,63+;;/m1../s1