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

Systemtic Name: 3-[6,12,22-tris(2-azanyl-2-oxidanylidene-ethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide Openeye Name: 3-[6,12,22-tris(2-amino-2-oxo-ethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide CAS Name: 3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide IUPAC Name: 3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide Traditional Name: 3-[6,12,22-tris(2-amino-2-keto-ethyl)-9-(4-hydroxybenzyl)-2,5,8,11,14,18,21,24-octaketo-19-methylol-16-(10-methylundecyl)-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propionamide Formula: C49H76N12O14 MolecularWeight: 1057.19974

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCC1CC(=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)N

Isomeric SMILES

CC(C)CCCCCCCCCC1CC(=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)N

InChI

InChI=1S/C49H76N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)