3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-27-[[1-[2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[2,2,2-tris(fluoranyl)ethanoylamino]oxan-2-yl]oxyethyl]-1,2,3-triazol-4-yl]methyl]-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,24-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)-21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-27-[[1-[2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[2,2,2-tris(fluoranyl)ethanoylamino]oxan-2-yl]oxyethyl]-1,2,3-triazol-4-yl]methyl]-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,24-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)-21-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-3,24-dibenzyl-27-[[1-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methyl]-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)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-27-[[1-[2-[[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoro-1-oxoethyl)amino]-2-oxanyl]oxy]ethyl]-4-triazolyl]methyl]-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,24-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)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-27-[[1-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-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)-21-(2-amino-2-keto-ethyl)-9-(3-aminopropyl)-3,24-dibenzyl-27-[[1-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methyl]-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: C72H98F3N17O19 MolecularWeight: 1562.64623

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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=CC=CC=C4)CC5=CN(N=N5)CCOC6C(C(C(C(O6)CO)O)O)NC(=O)C(F)(F)F)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=CC=CC=C4)CC5=CN(N=N5)CCO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C(F)(F)F)CC7=CC=CC=C7

InChI

InChI=1S/C72H98F3N17O19/c1-37(2)29-46-62(101)86-51(32-40-15-9-6-10-16-40)69(108)92-26-12-18-52(92)67(106)85-49(33-42-35-91(90-89-42)27-28-110-70-57(88-71(109)72(73,74)75)59(98)58(97)53(36-93)111-70)64(103)83-47(30-39-13-7-5-8-14-39)63(102)84-50(34-55(78)96)65(104)79-45(23-24-54(77)95)61(100)82-48(31-41-19-21-43(94)22-20-41)66(105)87-56(38(3)4)68(107)80-44(17-11-25-76)60(99)81-46/h5-10,13-16,19-22,35,37-38,44-53,56-59,70,93-94,97-98H,11-12,17-18,23-34,36,76H2,1-4H3,(H2,77,95)(H2,78,96)(H,79,104)(H,80,107)(H,81,99)(H,82,100)(H,83,103)(H,84,102)(H,85,106)(H,86,101)(H,87,105)(H,88,109)/t44-,45-,46-,47+,48-,49-,50-,51+,52-,53+,56-,57+,58-,59+,70+/m0/s1