(2S)-2-[[2-[2-[5-acetamido-2-(hydroxymethyl)-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxypropanoylamino]-3-methyl-butanoyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide

Systemtic Name: (2S)-2-[[2-[2-[5-acetamido-2-(hydroxymethyl)-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxypropanoylamino]-3-methyl-butanoyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide Openeye Name: (2S)-2-[[2-[2-[3-acetamido-2-benzyloxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]-3-methyl-butanoyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide CAS Name: (2S)-2-[[2-[[2-[[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-oxanyl]oxy]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-N'-[2-[2-[(1-nitro-9-acridinyl)amino]ethylamino]ethyl]pentanediamide IUPAC Name: (2S)-2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide Traditional Name: (2S)-2-[[2-[2-(3-acetamido-2-benzoxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl)oxypropanoylamino]-3-methyl-butanoyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]glutaramide Formula: C45H59N9O12 MolecularWeight: 918.00306

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCC(=O)NCCNCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(=O)N)NC(=O)C(C)OC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C

Isomeric SMILES

CC(C)C(C(=O)N[C@@H](CCC(=O)NCCNCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(=O)N)NC(=O)C(C)OC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C

InChI

InChI=1S/C45H59N9O12/c1-25(2)37(53-43(60)26(3)65-41-39(50-27(4)56)45(66-34(23-55)40(41)58)64-24-28-11-6-5-7-12-28)44(61)52-32(42(46)59)17-18-35(57)48-21-19-47-20-22-49-38-29-13-8-9-14-30(29)51-31-15-10-16-33(36(31)38)54(62)63/h5-16,25-26,32,34,37,39-41,45,47,55,58H,17-24H2,1-4H3,(H2,46,59)(H,48,57)(H,49,51)(H,50,56)(H,52,61)(H,53,60)/t26?,32-,34?,37?,39?,40?,41?,45?/m0/s1