2-[12-[3-[bis(azanyl)methylideneamino]propyl]-3-[bis(oxidanyl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-naphthalen-2-yl-5,8,11,14,17-pentakis(oxidanylidene)-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]ethanoic acid

Systemtic Name: 2-[12-[3-[bis(azanyl)methylideneamino]propyl]-3-[bis(oxidanyl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-naphthalen-2-yl-5,8,11,14,17-pentakis(oxidanylidene)-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]ethanoic acid Openeye Name: 2-[3-(dihydroxymethyl)-12-(3-guanidinopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(2-naphthyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]acetic acid CAS Name: 2-[12-[3-(diaminomethylideneamino)propyl]-3-(dihydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-(2-naphthalenyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]acetic acid IUPAC Name: 2-[12-[3-(diaminomethylideneamino)propyl]-3-(dihydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-naphthalen-2-yl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]acetic acid Traditional Name: 2-[3-(dihydroxymethyl)-12-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaketo-18-(2-naphthyl)-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]acetic acid Formula: C36H44N8O10S MolecularWeight: 780.84716

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(S1)C2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O)CCCN=C(N)N)CC(=O)O)C(O)O

Isomeric SMILES

C1C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(S1)C2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O)CCCN=C(N)N)CC(=O)O)C(O)O

InChI

InChI=1S/C36H44N8O10S/c37-36(38)39-13-3-6-24-31(49)40-17-28(46)41-26(16-29(47)48)33(51)44-27(35(53)54)18-55-30(22-10-9-20-4-1-2-5-21(20)15-22)34(52)43-25(32(50)42-24)14-19-7-11-23(45)12-8-19/h1-2,4-5,7-12,15,24-27,30,35,45,53-54H,3,6,13-14,16-18H2,(H,40,49)(H,41,46)(H,42,50)(H,43,52)(H,44,51)(H,47,48)(H4,37,38,39)