2-[3-[(2S,5S,8R,11S,14S,17S,23S)-5,23-bis(4-azanylbutyl)-11,14-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-17-(phenylmethyl)-8-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propyl]guanidine

Systemtic Name: 2-[3-[(2S,5S,8R,11S,14S,17S,23S)-5,23-bis(4-azanylbutyl)-11,14-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-17-(phenylmethyl)-8-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propyl]guanidine Openeye Name: 2-[3-[(2S,5S,8R,11S,14S,17S,23S)-5,23-bis(4-aminobutyl)-17-benzyl-11,14-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-8-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propyl]guanidine CAS Name: 2-[3-[(2S,5S,8R,11S,14S,17S,23S)-5,23-bis(4-aminobutyl)-11,14-bis[(4-hydroxyphenyl)methyl]-8-(mercaptomethyl)-3,6,9,12,15,18,21,24-octaoxo-17-(phenylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propyl]guanidine IUPAC Name: 2-[3-[(2S,5S,8R,11S,14S,17S,23S)-5,23-bis(4-aminobutyl)-17-benzyl-11,14-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-8-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propyl]guanidine Traditional Name: 2-[3-[(2S,5S,8R,11S,14S,17S,23S)-5,23-bis(4-aminobutyl)-17-benzyl-11,14-bis(4-hydroxybenzyl)-3,6,9,12,15,18,21,24-octaketo-8-(mercaptomethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propyl]guanidine Formula: C50H71N13O10S MolecularWeight: 1046.24484

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CS)CCCCN)CCCN=C(N)N)CCCCN

Isomeric SMILES

C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CS)CCCCN)CCCN=C(N)N)CCCCN

InChI

InChI=1S/C50H71N13O10S/c51-22-6-4-11-35-44(68)59-37(13-8-24-55-50(53)54)45(69)58-36(12-5-7-23-52)46(70)63-41(29-74)49(73)62-40(27-32-16-20-34(65)21-17-32)48(72)61-39(26-31-14-18-33(64)19-15-31)47(71)60-38(25-30-9-2-1-3-10-30)43(67)56-28-42(66)57-35/h1-3,9-10,14-21,35-41,64-65,74H,4-8,11-13,22-29,51-52H2,(H,56,67)(H,57,66)(H,58,69)(H,59,68)(H,60,71)(H,61,72)(H,62,73)(H,63,70)(H4,53,54,55)/t35-,36-,37-,38-,39-,40-,41-/m0/s1