N-[(2R,3R,4R,5S,6R)-2-[2-[4-[[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]methyl]-1,2,3-triazol-1-yl]ethoxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]nonanamide

Systemtic Name: N-[(2R,3R,4R,5S,6R)-2-[2-[4-[[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]methyl]-1,2,3-triazol-1-yl]ethoxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]nonanamide Openeye Name: N-[(2R,3R,4R,5S,6R)-2-[2-[4-[[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]methyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]nonanamide CAS Name: N-[(2R,3R,4R,5S,6R)-2-[2-[4-[[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]methyl]-1-triazolyl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]nonanamide IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[2-[4-[[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]methyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanamide Traditional Name: N-[(2R,3R,4R,5S,6R)-2-[2-[4-[[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-keto-ethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-(4-hydroxybenzyl)-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]methyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]pelargonamide Formula: C83H116N16O18 MolecularWeight: 1625.90554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=O)NC1C(C(C(OC1OCCN2C=C(N=N2)CC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)N)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C)CCCN)C(C)C)CC8=CC=C(C=C8)O)CO)O)O

Isomeric SMILES

CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN2C=C(N=N2)C[C@H]3C(=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)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3)CC(=O)N)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C)CCCN)C(C)C)CC8=CC=C(C=C8)O)CO)O)O

InChI

InChI=1S/C83H116N16O18/c1-6-7-8-9-10-20-31-68(103)94-70-72(105)71(104)66(48-100)117-83(70)116-39-38-98-47-55(96-97-98)45-62-77(110)89-61(43-54-32-34-56(101)35-33-54)79(112)95-69(50(4)5)81(114)86-57(29-21-36-84)73(106)87-58(40-49(2)3)74(107)93-64(44-53-27-18-13-19-28-53)82(115)99-37-22-30-65(99)80(113)92-60(42-52-25-16-12-17-26-52)76(109)88-59(41-51-23-14-11-15-24-51)75(108)91-63(46-67(85)102)78(111)90-62/h11-19,23-28,32-35,47,49-50,57-66,69-72,83,100-101,104-105H,6-10,20-22,29-31,36-46,48,84H2,1-5H3,(H2,85,102)(H,86,114)(H,87,106)(H,88,109)(H,89,110)(H,90,111)(H,91,108)(H,92,113)(H,93,107)(H,94,103)(H,95,112)/t57-,58-,59+,60-,61-,62-,63-,64+,65-,66+,69-,70+,71+,72+,83+/m0/s1