N-[(3S,7E,9S,12R,15R,16S,19S)-16-(3-azanylpropyl)-9-[[4-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]methyl]-15-oxidanyl-2,6,11,14,18-pentakis(oxidanylidene)-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]ethanamide

Systemtic Name: N-[(3S,7E,9S,12R,15R,16S,19S)-16-(3-azanylpropyl)-9-[[4-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]methyl]-15-oxidanyl-2,6,11,14,18-pentakis(oxidanylidene)-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]ethanamide Openeye Name: N-[(3S,7E,9S,12R,15R,16S,19S)-16-(3-aminopropyl)-12-benzyl-9-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-15-hydroxy-2,6,11,14,18-pentaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide CAS Name: N-[(3S,7E,9S,12R,15R,16S,19S)-16-(3-aminopropyl)-9-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-15-hydroxy-2,6,11,14,18-pentaoxo-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide IUPAC Name: N-[(3S,7E,9S,12R,15R,16S,19S)-16-(3-aminopropyl)-12-benzyl-9-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-15-hydroxy-2,6,11,14,18-pentaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide Traditional Name: N-[(3S,7E,9S,12R,15R,16S,19S)-16-(3-aminopropyl)-12-benzyl-9-[4-(2,6-dichlorobenzyl)oxybenzyl]-15-hydroxy-2,6,11,14,18-pentaketo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide Formula: C43H51Cl2N7O8 MolecularWeight: 864.81314

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1CNC(=O)C=CC(NC(=O)C(NC(=O)C(C(NC(=O)C2CCCN2C1=O)CCCN)O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=C(C=CC=C5Cl)Cl

Isomeric SMILES

CC(=O)N[C@H]1CNC(=O)/C=C/[C@@H](NC(=O)[C@H](NC(=O)[C@@H]([C@@H](NC(=O)[C@@H]2CCCN2C1=O)CCCN)O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=C(C=CC=C5Cl)Cl

InChI

InChI=1S/C43H51Cl2N7O8/c1-26(53)48-36-24-47-38(54)19-16-29(22-28-14-17-30(18-15-28)60-25-31-32(44)10-5-11-33(31)45)49-40(56)35(23-27-8-3-2-4-9-27)51-42(58)39(55)34(12-6-20-46)50-41(57)37-13-7-21-52(37)43(36)59/h2-5,8-11,14-19,29,34-37,39,55H,6-7,12-13,20-25,46H2,1H3,(H,47,54)(H,48,53)(H,49,56)(H,50,57)(H,51,58)/b19-16+/t29-,34+,35-,36+,37+,39-/m1/s1