2-[(3S,6S,9S,12S,16S,19S,22S,25S)-6,22-bis(2-azanyl-2-oxidanylidene-ethyl)-3-(3-azanyl-3-oxidanylidene-propyl)-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-12-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,9S,12S,16S,19S,22S,25S)-6,22-bis(2-azanyl-2-oxidanylidene-ethyl)-3-(3-azanyl-3-oxidanylidene-propyl)-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-12-yl]ethanoic acid Openeye Name: 2-[(3S,6S,9S,12S,16S,19S,22S,25S)-6,22-bis(2-amino-2-oxo-ethyl)-3-(3-amino-3-oxo-propyl)-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-12-yl]acetic acid CAS Name: 2-[(3S,6S,9S,12S,16S,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-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-12-yl]acetic acid IUPAC Name: 2-[(3S,6S,9S,12S,16S,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-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-12-yl]acetic acid Traditional Name: 2-[(3S,6S,9S,12S,16S,19S,22S,25S)-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-16-(11-methyldodecyl)-19-methylol-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid Formula: C50H77N11O15 MolecularWeight: 1072.21108

Click to see the large picture

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)O

Isomeric SMILES

CC(C)CCCCCCCCCC[C@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](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/C50H77N11O15/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-42(67)55-36(26-43(68)69)47(73)57-33(22-29-15-17-31(63)18-16-29)44(70)58-34(24-40(52)65)45(71)56-32(19-20-39(51)64)50(76)61-21-11-14-38(61)49(75)59-35(25-41(53)66)46(72)60-37(27-62)48(74)54-30/h15-18,28,30,32-38,62-63H,3-14,19-27H2,1-2H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,74)(H,55,67)(H,56,71)(H,57,73)(H,58,70)(H,59,75)(H,60,72)(H,68,69)/t30-,32-,33-,34-,35-,36-,37-,38-/m0/s1