3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-24-[[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)-3,27-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-[(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)-3,27-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-[(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)-3,27-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-[(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-3,27-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-[(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)-3,27-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-[(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)-3,27-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: C70H97N17O18 MolecularWeight: 1464.62228

Click to see the large picture

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)C5C(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)[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/C70H97N17O18/c1-36(2)28-46-62(97)82-51(31-40-16-10-7-11-17-40)69(104)86-27-13-19-52(86)67(102)81-47(29-39-14-8-6-9-15-39)63(98)79-49(32-42-34-87(85-84-42)70-57(74-38(5)89)59(94)58(93)53(35-88)105-70)64(99)80-50(33-55(73)92)65(100)75-45(24-25-54(72)91)61(96)78-48(30-41-20-22-43(90)23-21-41)66(101)83-56(37(3)4)68(103)76-44(18-12-26-71)60(95)77-46/h6-11,14-17,20-23,34,36-37,44-53,56-59,70,88,90,93-94H,12-13,18-19,24-33,35,71H2,1-5H3,(H2,72,91)(H2,73,92)(H,74,89)(H,75,100)(H,76,103)(H,77,95)(H,78,96)(H,79,98)(H,80,99)(H,81,102)(H,82,97)(H,83,101)/t44-,45-,46-,47-,48-,49+,50-,51+,52-,53+,56-,57+,58+,59+,70+/m0/s1