3-[6,12,22-tris(2-azanyl-2-oxidanylidene-ethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyldodecyl)-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-(11-methyldodecyl)-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-(11-methyldodecyl)-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-(11-methyldodecyl)-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-(11-methyldodecyl)-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-16-(11-methyldodecyl)-19-methylol-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propionamide Formula: C50H78N12O14 MolecularWeight: 1071.22632

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCC1CC(=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)CCCCCCCCCCC1CC(=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/C50H78N12O14/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-43(69)56-34(24-40(52)66)45(71)58-33(22-29-15-17-31(64)18-16-29)44(70)59-35(25-41(53)67)46(72)57-32(19-20-39(51)65)50(76)62-21-11-14-38(62)49(75)60-36(26-42(54)68)47(73)61-37(27-63)48(74)55-30/h15-18,28,30,32-38,63-64H,3-14,19-27H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)