3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-24-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxyethyl]-1,2,3-triazol-4-yl]methyl]-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)-3,27-bis(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide

Systemtic Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-24-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxyethyl]-1,2,3-triazol-4-yl]methyl]-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)-3,27-bis(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide Openeye Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-24-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methyl]-21-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-3,27-dibenzyl-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]propanamide CAS Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-24-[[1-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]ethyl]-4-triazolyl]methyl]-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-3,27-bis(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide IUPAC Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-24-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,27-dibenzyl-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]propanamide Traditional Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-24-[[1-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methyl]-21-(2-amino-2-keto-ethyl)-9-(3-aminopropyl)-3,27-dibenzyl-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]propionamide Formula: C72H101N17O19 MolecularWeight: 1508.67484

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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)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CN(N=N4)CCOC5C(C(C(C(O5)CO)O)O)NC(=O)C)CC6=CC=CC=C6)CC7=CC=CC=C7

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)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CN(N=N4)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)CC6=CC=CC=C6)CC7=CC=CC=C7

InChI

InChI=1S/C72H101N17O19/c1-38(2)30-48-64(99)84-53(33-42-16-10-7-11-17-42)71(106)89-27-13-19-54(89)69(104)83-49(31-41-14-8-6-9-15-41)65(100)81-51(34-44-36-88(87-86-44)28-29-107-72-59(76-40(5)91)61(96)60(95)55(37-90)108-72)66(101)82-52(35-57(75)94)67(102)77-47(24-25-56(74)93)63(98)80-50(32-43-20-22-45(92)23-21-43)68(103)85-58(39(3)4)70(105)78-46(18-12-26-73)62(97)79-48/h6-11,14-17,20-23,36,38-39,46-55,58-61,72,90,92,95-96H,12-13,18-19,24-35,37,73H2,1-5H3,(H2,74,93)(H2,75,94)(H,76,91)(H,77,102)(H,78,105)(H,79,97)(H,80,98)(H,81,100)(H,82,101)(H,83,104)(H,84,99)(H,85,103)/t46-,47-,48-,49-,50-,51+,52-,53+,54-,55+,58-,59+,60+,61+,72+/m0/s1