2-[(5S,11S,14R)-11-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentakis(oxidanylidene)-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]ethanoyloxymethyl cyclohexanecarboxylate

Systemtic Name: 2-[(5S,11S,14R)-11-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentakis(oxidanylidene)-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]ethanoyloxymethyl cyclohexanecarboxylate Openeye Name: [2-[(5S,11S,14R)-11-[3-[bis(benzyloxycarbonylamino)methyleneamino]propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetyl]oxymethyl cyclohexanecarboxylate CAS Name: cyclohexanecarboxylic acid [2-[(5S,11S,14R)-11-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]heneicosa-1(21),17,19-trien-5-yl]-1-oxoethoxy]methyl ester IUPAC Name: [2-[(5S,11S,14R)-11-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetyl]oxymethyl cyclohexanecarboxylate Traditional Name: cyclohexanecarboxylic acid [2-[(5S,11S,14R)-11-[3-[bis(benzyloxycarbonylamino)methyleneamino]propyl]-14-ethyl-4,7,10,13,16-pentaketo-12-methyl-3,6,9,12,15-pentazabicyclo[15.3.1]heneicosa-1(21),17,19-trien-5-yl]acetyl]oxymethyl ester Formula: C49H60N8O13 MolecularWeight: 969.0465

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=O)N(C(C(=O)NCC(=O)NC(C(=O)NCC2=CC=CC(=C2)C(=O)N1)CC(=O)OCOC(=O)C3CCCCC3)CCCN=C(NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)C

Isomeric SMILES

CC[C@@H]1C(=O)N([C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC2=CC=CC(=C2)C(=O)N1)CC(=O)OCOC(=O)C3CCCCC3)CCCN=C(NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)C

InChI

InChI=1S/C49H60N8O13/c1-3-37-45(63)57(2)39(23-14-24-50-47(55-48(65)67-29-32-15-7-4-8-16-32)56-49(66)68-30-33-17-9-5-10-18-33)44(62)52-28-40(58)53-38(26-41(59)69-31-70-46(64)35-20-11-6-12-21-35)43(61)51-27-34-19-13-22-36(25-34)42(60)54-37/h4-5,7-10,13,15-19,22,25,35,37-39H,3,6,11-12,14,20-21,23-24,26-31H2,1-2H3,(H,51,61)(H,52,62)(H,53,58)(H,54,60)(H2,50,55,56,65,66)/t37-,38+,39+/m1/s1