(2R)-2-[[(2S)-2-[2-[5-acetamido-2-(hydroxymethyl)-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxyethanoylamino]propanoyl]amino]-N'-[2-[(4-nitro-9-oxidanylidene-10H-acridin-1-yl)amino]ethyl]pentanediamide

Systemtic Name: (2R)-2-[[(2S)-2-[2-[5-acetamido-2-(hydroxymethyl)-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxyethanoylamino]propanoyl]amino]-N'-[2-[(4-nitro-9-oxidanylidene-10H-acridin-1-yl)amino]ethyl]pentanediamide Openeye Name: (2R)-2-[[(2S)-2-[[2-[3-acetamido-2-benzyloxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[2-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]ethyl]pentanediamide CAS Name: (2R)-2-[[(2S)-2-[[2-[[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-oxanyl]oxy]-1-oxoethyl]amino]-1-oxopropyl]amino]-N'-[2-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]ethyl]pentanediamide IUPAC Name: (2R)-2-[[(2S)-2-[[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[2-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]ethyl]pentanediamide Traditional Name: (2R)-2-[[(2S)-2-[[2-(3-acetamido-2-benzoxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl)oxyacetyl]amino]propanoyl]amino]-N'-[2-[(9-keto-4-nitro-10H-acridin-1-yl)amino]ethyl]glutaramide Formula: C40H48N8O13 MolecularWeight: 848.85492

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)NCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NC3=CC=CC=C3C2=O)C(=O)N)NC(=O)COC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C

Isomeric SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)NCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NC3=CC=CC=C3C2=O)C(=O)N)NC(=O)COC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C

InChI

InChI=1S/C40H48N8O13/c1-21(44-31(52)20-59-37-34(45-22(2)50)40(61-29(18-49)36(37)54)60-19-23-8-4-3-5-9-23)39(56)47-27(38(41)55)13-15-30(51)43-17-16-42-26-12-14-28(48(57)58)33-32(26)35(53)24-10-6-7-11-25(24)46-33/h3-12,14,21,27,29,34,36-37,40,42,49,54H,13,15-20H2,1-2H3,(H2,41,55)(H,43,51)(H,44,52)(H,45,50)(H,46,53)(H,47,56)/t21-,27+,29?,34?,36?,37?,40?/m0/s1