2-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9-(3-azanylpropyl)-18-[[1-[2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)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)-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]ethanamide

Systemtic Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9-(3-azanylpropyl)-18-[[1-[2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)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)-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]ethanamide Openeye Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaoxo-18-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetamide CAS Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-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)-12-propan-2-yl-18-[[1-[2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]ethyl]-4-triazolyl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetamide IUPAC Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-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-12-propan-2-yl-18-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetamide Traditional Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-(4-hydroxybenzyl)-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-18-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetamide Formula: C74H99N15O18 MolecularWeight: 1486.66756

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)CC4=CN(N=N4)CCOC5C(C(C(C(O5)CO)O)O)O)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)C(C)C)CC3=CC=C(C=C3)O)CC4=CN(N=N4)CCO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)CC(=O)N)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8

InChI

InChI=1S/C74H99N15O18/c1-41(2)32-50-65(97)84-56(36-45-20-12-7-13-21-45)73(105)89-29-15-23-57(89)71(103)83-52(34-44-18-10-6-11-19-44)67(99)79-51(33-43-16-8-5-9-17-43)66(98)82-55(38-59(76)92)69(101)81-54(37-47-39-88(87-86-47)30-31-106-74-63(95)62(94)61(93)58(40-90)107-74)68(100)80-53(35-46-24-26-48(91)27-25-46)70(102)85-60(42(3)4)72(104)77-49(22-14-28-75)64(96)78-50/h5-13,16-21,24-27,39,41-42,49-58,60-63,74,90-91,93-95H,14-15,22-23,28-38,40,75H2,1-4H3,(H2,76,92)(H,77,104)(H,78,96)(H,79,99)(H,80,100)(H,81,101)(H,82,98)(H,83,103)(H,84,97)(H,85,102)/t49-,50-,51+,52-,53-,54-,55-,56+,57-,58+,60-,61-,62-,63+,74+/m0/s1