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

Systemtic Name: (2S)-2-[[1-[2-[5-acetamido-2-(hydroxymethyl)-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxyethanoyl]pyrrolidin-2-yl]carbonylamino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide Openeye Name: (2S)-2-[[1-[2-[3-acetamido-2-benzyloxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxyacetyl]pyrrolidine-2-carbonyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide CAS Name: (2S)-2-[[[1-[2-[[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-oxanyl]oxy]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-N'-[2-[2-[(1-nitro-9-acridinyl)amino]ethylamino]ethyl]pentanediamide IUPAC Name: (2S)-2-[[1-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]pyrrolidine-2-carbonyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]pentanediamide Traditional Name: (2S)-2-[[1-[2-(3-acetamido-2-benzoxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl)oxyacetyl]prolyl]amino]-N'-[2-[2-[(1-nitroacridin-9-yl)amino]ethylamino]ethyl]glutaramide Formula: C44H55N9O12 MolecularWeight: 901.9606

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)OCC(=O)N3CCCC3C(=O)NC(CCC(=O)NCCNCCNC4=C5C(=NC6=CC=CC=C64)C=CC=C5[N+](=O)[O-])C(=O)N

Isomeric SMILES

CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)OCC(=O)N3CCCC3C(=O)N[C@@H](CCC(=O)NCCNCCNC4=C5C(=NC6=CC=CC=C64)C=CC=C5[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C44H55N9O12/c1-26(55)49-39-41(40(58)34(23-54)65-44(39)64-24-27-9-3-2-4-10-27)63-25-36(57)52-22-8-15-33(52)43(60)51-31(42(45)59)16-17-35(56)47-20-18-46-19-21-48-38-28-11-5-6-12-29(28)50-30-13-7-14-32(37(30)38)53(61)62/h2-7,9-14,31,33-34,39-41,44,46,54,58H,8,15-25H2,1H3,(H2,45,59)(H,47,56)(H,48,50)(H,49,55)(H,51,60)/t31-,33?,34?,39?,40?,41?,44?/m0/s1