2-[(2S,5R,8S,11S,14S,17S,20R,23S)-14-(4-azanylbutyl)-17-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-8-(phenylmethyl)-23-propan-2-yl-5,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,5R,8S,11S,14S,17S,20R,23S)-14-(4-azanylbutyl)-17-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-8-(phenylmethyl)-23-propan-2-yl-5,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]ethanoic acid Openeye Name: 2-[(2S,5R,8S,11S,14S,17S,20R,23S)-14-(4-aminobutyl)-8-benzyl-17-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-23-isopropyl-3,6,9,12,15,18,21,24-octaoxo-5,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid CAS Name: 2-[(2S,5R,8S,11S,14S,17S,20R,23S)-14-(4-aminobutyl)-17-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-5,20-bis(mercaptomethyl)-3,6,9,12,15,18,21,24-octaoxo-8-(phenylmethyl)-23-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid IUPAC Name: 2-[(2S,5R,8S,11S,14S,17S,20R,23S)-14-(4-aminobutyl)-8-benzyl-17-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-23-propan-2-yl-5,20-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid Traditional Name: 2-[(2S,5R,8S,11S,14S,17S,20R,23S)-14-(4-aminobutyl)-8-benzyl-17-(4-hydroxybenzyl)-11-(1H-indol-3-ylmethyl)-23-isopropyl-3,6,9,12,15,18,21,24-octaketo-5,20-bis(mercaptomethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid Formula: C50H64N10O11S2 MolecularWeight: 1045.23356

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CS)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CS)CC(=O)O

Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[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)CS)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CS)CC(=O)O

InChI

InChI=1S/C50H64N10O11S2/c1-27(2)42-50(71)57-38(23-41(62)63)47(68)58-39(25-72)48(69)55-35(20-28-10-4-3-5-11-28)44(65)56-37(22-30-24-52-33-13-7-6-12-32(30)33)46(67)53-34(14-8-9-19-51)43(64)54-36(21-29-15-17-31(61)18-16-29)45(66)59-40(26-73)49(70)60-42/h3-7,10-13,15-18,24,27,34-40,42,52,61,72-73H,8-9,14,19-23,25-26,51H2,1-2H3,(H,53,67)(H,54,64)(H,55,69)(H,56,65)(H,57,71)(H,58,68)(H,59,66)(H,60,70)(H,62,63)/t34-,35-,36-,37-,38-,39-,40-,42-/m0/s1