3-oxidanyl-N-[(1R,7R,11S,14R,20R,24S)-2,12,15,25-tetramethyl-11,24-bis(2-methylpropyl)-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-7-[(3-oxidanylquinolin-2-yl)carbonylamino]-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-20-yl]quinoline-2-carboxamide

Systemtic Name: 3-oxidanyl-N-[(1R,7R,11S,14R,20R,24S)-2,12,15,25-tetramethyl-11,24-bis(2-methylpropyl)-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-7-[(3-oxidanylquinolin-2-yl)carbonylamino]-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-20-yl]quinoline-2-carboxamide Openeye Name: 3-hydroxy-N-[(1R,7R,11S,14R,20R,24S)-7-[(3-hydroxyquinoline-2-carbonyl)amino]-11,24-diisobutyl-2,12,15,25-tetramethyl-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-20-yl]quinoline-2-carboxamide CAS Name: 3-hydroxy-N-[(1R,7R,11S,14R,20R,24S)-7-[[(3-hydroxy-2-quinolinyl)-oxomethyl]amino]-2,12,15,25-tetramethyl-11,24-bis(2-methylpropyl)-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-20-yl]-2-quinolinecarboxamide IUPAC Name: 3-hydroxy-N-[(1R,7R,11S,14R,20R,24S)-7-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(2-methylpropyl)-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-20-yl]quinoline-2-carboxamide Traditional Name: 3-hydroxy-N-[(1R,7R,11S,14R,20R,24S)-7-[(3-hydroxyquinoline-2-carbonyl)amino]-11,24-diisobutyl-3,6,10,13,16,19,23,26-octaketo-2,12,15,25-tetramethyl-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-20-yl]quinaldamide Formula: C52H66N12O12S2 MolecularWeight: 1115.28364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NCC(C(=O)NCC(=O)N(C2CSSCC(C(=O)N1C)N(C(=O)CNC(=O)C(CNC(=O)C(N(C2=O)C)CC(C)C)NC(=O)C3=NC4=CC=CC=C4C=C3O)C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O

Isomeric SMILES

CC(C)C[C@H]1C(=O)NC[C@H](C(=O)NCC(=O)N([C@H]2CSSC[C@@H](C(=O)N1C)N(C(=O)CNC(=O)[C@@H](CNC(=O)[C@@H](N(C2=O)C)CC(C)C)NC(=O)C3=NC4=CC=CC=C4C=C3O)C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O

InChI

InChI=1S/C52H66N12O12S2/c1-27(2)17-35-47(71)53-21-33(59-49(73)43-39(65)19-29-13-9-11-15-31(29)57-43)45(69)55-24-42(68)62(6)38-26-78-77-25-37(51(75)63(35)7)61(5)41(67)23-56-46(70)34(22-54-48(72)36(18-28(3)4)64(8)52(38)76)60-50(74)44-40(66)20-30-14-10-12-16-32(30)58-44/h9-16,19-20,27-28,33-38,65-66H,17-18,21-26H2,1-8H3,(H,53,71)(H,54,72)(H,55,69)(H,56,70)(H,59,73)(H,60,74)/t33-,34-,35+,36+,37+,38+/m1/s1