2-[6,22-bis(2-azanyl-2-oxidanylidene-ethyl)-3-(3-azanyl-3-oxidanylidene-propyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methylundecyl)-2,5,8,11,14,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]ethanoic acid

Systemtic Name: 2-[6,22-bis(2-azanyl-2-oxidanylidene-ethyl)-3-(3-azanyl-3-oxidanylidene-propyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methylundecyl)-2,5,8,11,14,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]ethanoic acid Openeye Name: 2-[6,22-bis(2-amino-2-oxo-ethyl)-3-(3-amino-3-oxo-propyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid CAS Name: 2-[6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid IUPAC Name: 2-[6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid Traditional Name: 2-[6,22-bis(2-amino-2-keto-ethyl)-3-(3-amino-3-keto-propyl)-9-(4-hydroxybenzyl)-2,5,8,11,14,18,21,24-octaketo-19-methylol-16-(9-methylundecyl)-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid Formula: C49H75N11O15 MolecularWeight: 1058.1845

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)O

Isomeric SMILES

CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)O

InChI

InChI=1S/C49H75N11O15/c1-3-27(2)11-8-6-4-5-7-9-12-29-22-41(66)54-35(25-42(67)68)46(72)56-32(21-28-14-16-30(62)17-15-28)43(69)57-33(23-39(51)64)44(70)55-31(18-19-38(50)63)49(75)60-20-10-13-37(60)48(74)58-34(24-40(52)65)45(71)59-36(26-61)47(73)53-29/h14-17,27,29,31-37,61-62H,3-13,18-26H2,1-2H3,(H2,50,63)(H2,51,64)(H2,52,65)(H,53,73)(H,54,66)(H,55,70)(H,56,72)(H,57,69)(H,58,74)(H,59,71)(H,67,68)