(4S,8R,11R,14S,17R,20S,23R,26S)-26-azanyl-14-(4-azanylbutyl)-17-(1H-indol-3-ylmethyl)-7-methyl-8-oxidanyl-11-[(1R)-1-oxidanylethyl]-6,10,13,16,19,22,25-heptakis(oxidanylidene)-20,23-bis(phenylmethyl)-1,2-dithia-5,7,9,12,15,18,21,24-octazacycloheptacosane-4-carboxylic acid

Systemtic Name: (4S,8R,11R,14S,17R,20S,23R,26S)-26-azanyl-14-(4-azanylbutyl)-17-(1H-indol-3-ylmethyl)-7-methyl-8-oxidanyl-11-[(1R)-1-oxidanylethyl]-6,10,13,16,19,22,25-heptakis(oxidanylidene)-20,23-bis(phenylmethyl)-1,2-dithia-5,7,9,12,15,18,21,24-octazacycloheptacosane-4-carboxylic acid Openeye Name: (4S,8R,11R,14S,17R,20S,23R,26S)-26-amino-14-(4-aminobutyl)-20,23-dibenzyl-8-hydroxy-11-[(1R)-1-hydroxyethyl]-17-(1H-indol-3-ylmethyl)-7-methyl-6,10,13,16,19,22,25-heptaoxo-1,2-dithia-5,7,9,12,15,18,21,24-octazacycloheptacosane-4-carboxylic acid CAS Name: (4S,8R,11R,14S,17R,20S,23R,26S)-26-amino-14-(4-aminobutyl)-8-hydroxy-11-[(1R)-1-hydroxyethyl]-17-(1H-indol-3-ylmethyl)-7-methyl-6,10,13,16,19,22,25-heptaoxo-20,23-bis(phenylmethyl)-1,2-dithia-5,7,9,12,15,18,21,24-octazacycloheptacosane-4-carboxylic acid IUPAC Name: (4S,8R,11R,14S,17R,20S,23R,26S)-26-amino-14-(4-aminobutyl)-20,23-dibenzyl-8-hydroxy-11-[(1R)-1-hydroxyethyl]-17-(1H-indol-3-ylmethyl)-7-methyl-6,10,13,16,19,22,25-heptaoxo-1,2-dithia-5,7,9,12,15,18,21,24-octazacycloheptacosane-4-carboxylic acid Traditional Name: (4S,8R,11R,14S,17R,20S,23R,26S)-26-amino-14-(4-aminobutyl)-20,23-dibenzyl-8-hydroxy-11-[(1R)-1-hydroxyethyl]-17-(1H-indol-3-ylmethyl)-6,10,13,16,19,22,25-heptaketo-7-methyl-1,2-dithia-5,7,9,12,15,18,21,24-octazacycloheptacosane-4-carboxylic acid Formula: C48H63N11O11S2 MolecularWeight: 1034.21092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(N(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)C)O)O

Isomeric SMILES

C[C@H]([C@@H]1C(=O)N[C@H](N(C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)C)O)O

InChI

InChI=1S/C48H63N11O11S2/c1-27(60)39-45(66)58-48(70)59(2)47(69)56-38(46(67)68)26-72-71-25-32(50)40(61)53-35(21-28-13-5-3-6-14-28)42(63)54-36(22-29-15-7-4-8-16-29)43(64)55-37(23-30-24-51-33-18-10-9-17-31(30)33)44(65)52-34(41(62)57-39)19-11-12-20-49/h3-10,13-18,24,27,32,34-39,48,51,60,70H,11-12,19-23,25-26,49-50H2,1-2H3,(H,52,65)(H,53,61)(H,54,63)(H,55,64)(H,56,69)(H,57,62)(H,58,66)(H,67,68)/t27-,32-,34+,35-,36+,37-,38-,39-,48-/m1/s1