2-[(3S,6S,9S,12S,15R,20R,23S,26S)-15-azanyl-20-(carboxymethylcarbamoyl)-3-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,22,25-heptakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,9S,12S,15R,20R,23S,26S)-15-azanyl-20-(carboxymethylcarbamoyl)-3-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,22,25-heptakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]ethanoic acid Openeye Name: 2-[(3S,6S,9S,12S,15R,20R,23S,26S)-15-amino-20-(carboxymethylcarbamoyl)-3-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-9-isobutyl-6-methyl-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid CAS Name: 2-[(3S,6S,9S,12S,15R,20R,23S,26S)-15-amino-20-[(carboxymethylamino)-oxomethyl]-3-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid IUPAC Name: 2-[(3S,6S,9S,12S,15R,20R,23S,26S)-15-amino-20-(carboxymethylcarbamoyl)-3-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid Traditional Name: 2-[(3S,6S,9S,12S,15R,20R,23S,26S)-15-amino-20-(carboxymethylcarbamoyl)-23-(1H-indol-3-ylmethyl)-9-isobutyl-2,5,8,11,14,22,25-heptaketo-6-methyl-3-methylol-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid Formula: C40H56N10O13S2 MolecularWeight: 949.06184

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)O)N)C(=O)NCC(=O)O)CC3=CNC4=CC=CC=C43)CO

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)O)N)C(=O)NCC(=O)O)CC3=CNC4=CC=CC=C43)CO

InChI

InChI=1S/C40H56N10O13S2/c1-19(2)11-25-36(59)44-20(3)33(56)48-28(16-51)40(63)50-10-6-9-30(50)39(62)47-26(12-21-14-42-24-8-5-4-7-22(21)24)37(60)49-29(35(58)43-15-32(54)55)18-65-64-17-23(41)34(57)45-27(13-31(52)53)38(61)46-25/h4-5,7-8,14,19-20,23,25-30,42,51H,6,9-13,15-18,41H2,1-3H3,(H,43,58)(H,44,59)(H,45,57)(H,46,61)(H,47,62)(H,48,56)(H,49,60)(H,52,53)(H,54,55)/t20-,23-,25-,26-,27-,28-,29-,30-/m0/s1