3-[(3R,6S,9S,15R,18S,21S,24S,27R,30S,33S)-9-azanyl-24-(2-azanyl-2-oxidanylidene-ethyl)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decakis(oxidanylidene)-3,27,30-tris(phenylmethyl)-15-[[1-[[(2R,3S,4S,5S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]-1,4,7,13,16,19,22,25,28,31-decazabicyclo[31.3.0]hexatriacontan-21-yl]propanamide

Systemtic Name: 3-[(3R,6S,9S,15R,18S,21S,24S,27R,30S,33S)-9-azanyl-24-(2-azanyl-2-oxidanylidene-ethyl)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decakis(oxidanylidene)-3,27,30-tris(phenylmethyl)-15-[[1-[[(2R,3S,4S,5S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]-1,4,7,13,16,19,22,25,28,31-decazabicyclo[31.3.0]hexatriacontan-21-yl]propanamide Openeye Name: 3-[(3R,6S,9S,15R,18S,21S,24S,27R,30S,33S)-9-amino-24-(2-amino-2-oxo-ethyl)-3,27,30-tribenzyl-18-[(4-hydroxyphenyl)methyl]-6-isobutyl-2,5,8,14,17,20,23,26,29,32-decaoxo-15-[[1-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl]triazol-4-yl]methyl]-1,4,7,13,16,19,22,25,28,31-decazabicyclo[31.3.0]hexatriacontan-21-yl]propanamide CAS Name: 3-[(3R,6S,9S,15R,18S,21S,24S,27R,30S,33S)-9-amino-24-(2-amino-2-oxoethyl)-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-3,27,30-tris(phenylmethyl)-15-[[1-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-2-oxanyl]methyl]-4-triazolyl]methyl]-1,4,7,13,16,19,22,25,28,31-decazabicyclo[31.3.0]hexatriacontan-21-yl]propanamide IUPAC Name: 3-[(3R,6S,9S,15R,18S,21S,24S,27R,30S,33S)-9-amino-24-(2-amino-2-oxoethyl)-3,27,30-tribenzyl-18-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-[[1-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-1,4,7,13,16,19,22,25,28,31-decazabicyclo[31.3.0]hexatriacontan-21-yl]propanamide Traditional Name: 3-[(3R,6S,9S,15R,18S,21S,24S,27R,30S,33S)-9-amino-24-(2-amino-2-keto-ethyl)-3,27,30-tribenzyl-18-(4-hydroxybenzyl)-6-isobutyl-2,5,8,14,17,20,23,26,29,32-decaketo-15-[[1-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl]triazol-4-yl]methyl]-1,4,7,13,16,19,22,25,28,31-decazabicyclo[31.3.0]hexatriacontan-21-yl]propionamide Formula: C72H94N16O18 MolecularWeight: 1471.61316

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(C(=O)N1)N)CC3=CN(N=N3)CC4C(C(C(C(O4)O)O)O)O)CC5=CC=C(C=C5)O)CCC(=O)N)CC(=O)N)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8

Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=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)NCCC[C@@H](C(=O)N1)N)CC3=CN(N=N3)C[C@@H]4[C@H]([C@@H]([C@@H](C(O4)O)O)O)O)CC5=CC=C(C=C5)O)CCC(=O)N)CC(=O)N)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8

InChI

InChI=1S/C72H94N16O18/c1-39(2)30-48-65(98)84-54(34-42-18-10-5-11-19-42)71(104)88-29-13-21-55(88)70(103)83-51(32-41-16-8-4-9-17-41)68(101)80-49(31-40-14-6-3-7-15-40)67(100)82-53(36-58(75)91)69(102)77-47(26-27-57(74)90)64(97)79-50(33-43-22-24-45(89)25-23-43)66(99)81-52(63(96)76-28-12-20-46(73)62(95)78-48)35-44-37-87(86-85-44)38-56-59(92)60(93)61(94)72(105)106-56/h3-11,14-19,22-25,37,39,46-56,59-61,72,89,92-94,105H,12-13,20-21,26-36,38,73H2,1-2H3,(H2,74,90)(H2,75,91)(H,76,96)(H,77,102)(H,78,95)(H,79,97)(H,80,101)(H,81,99)(H,82,100)(H,83,103)(H,84,98)/t46-,47-,48-,49+,50-,51-,52+,53-,54+,55-,56+,59+,60-,61-,72?/m0/s1