(2R)-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentakis(oxidanylidene)-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-oxidanylideneoctadeca-10,12-dienoyl]amino]pentanediamide

Systemtic Name: (2R)-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentakis(oxidanylidene)-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-oxidanylideneoctadeca-10,12-dienoyl]amino]pentanediamide Openeye Name: (2R)-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide CAS Name: (2R)-2-[[(10E,12E)-1,9-dioxooctadeca-10,12-dienyl]amino]-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]pentanediamide IUPAC Name: (2R)-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide Traditional Name: (2R)-N-[(6R,9R,16S,17R)-9-(1H-indol-3-ylmethyl)-2,5,8,11,15-pentaketo-17-methyl-6-methylol-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-ketooctadeca-10,12-dienoyl]amino]glutaramide Formula: C46H66N8O11 MolecularWeight: 907.06324

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CC=CC(=O)CCCCCCCC(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)CNC(=O)C(NC(=O)C(NC(=O)CCNC1=O)CC2=CNC3=CC=CC=C32)CO)C

Isomeric SMILES

CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)N[C@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)CCNC1=O)CC2=CNC3=CC=CC=C32)CO)C

InChI

InChI=1S/C46H66N8O11/c1-3-4-5-6-7-9-12-17-32(56)18-13-10-8-11-14-21-39(58)51-35(22-23-38(47)57)44(62)54-42-30(2)65-41(60)28-50-43(61)37(29-55)53-45(63)36(52-40(59)24-25-48-46(42)64)26-31-27-49-34-20-16-15-19-33(31)34/h7,9,12,15-17,19-20,27,30,35-37,42,49,55H,3-6,8,10-11,13-14,18,21-26,28-29H2,1-2H3,(H2,47,57)(H,48,64)(H,50,61)(H,51,58)(H,52,59)(H,53,63)(H,54,62)/b9-7+,17-12+/t30-,35-,36-,37-,42+/m1/s1