3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-12-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]-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)-3,24,27-tris(phenylmethyl)-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)-12-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]-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)-3,24,27-tris(phenylmethyl)-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)-12-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]triazol-4-yl]methyl]-21-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-isobutyl-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)-12-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]-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-3,24,27-tris(phenylmethyl)-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)-12-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-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-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)-12-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]triazol-4-yl]methyl]-21-(2-amino-2-keto-ethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-(4-hydroxybenzyl)-6-isobutyl-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: C74H97N17O18 MolecularWeight: 1512.66508

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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)CC3=CN(N=N3)C4C(C(C(C(O4)CO)O)O)NC(=O)C)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)N[C@H](C(=O)N1)CCCN)CC3=CN(N=N3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)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/C74H97N17O18/c1-40(2)31-50-66(101)87-56(35-44-19-11-6-12-20-44)73(108)90-30-14-22-57(90)72(107)86-53(33-43-17-9-5-10-18-43)69(104)83-51(32-42-15-7-4-8-16-42)68(103)85-55(37-60(77)96)71(106)80-49(27-28-59(76)95)65(100)82-52(34-45-23-25-47(94)26-24-45)67(102)84-54(70(105)79-48(21-13-29-75)64(99)81-50)36-46-38-91(89-88-46)74-61(78-41(3)93)63(98)62(97)58(39-92)109-74/h4-12,15-20,23-26,38,40,48-58,61-63,74,92,94,97-98H,13-14,21-22,27-37,39,75H2,1-3H3,(H2,76,95)(H2,77,96)(H,78,93)(H,79,105)(H,80,106)(H,81,99)(H,82,100)(H,83,104)(H,84,102)(H,85,103)(H,86,107)(H,87,101)/t48-,49-,50-,51+,52-,53-,54-,55-,56+,57-,58+,61+,62+,63+,74+/m0/s1