3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-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)-12-propan-2-yl-21-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]-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)-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)-12-propan-2-yl-21-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]-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)-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-21-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl]triazol-4-yl]methyl]-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)-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-21-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-oxanyl]methyl]-4-triazolyl]methyl]-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)-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-21-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-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)-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-21-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propionamide Formula: C73H97N15O17 MolecularWeight: 1456.64158

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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)CC4=CN(N=N4)CC5C(C(C(C(O5)O)O)O)O)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)CCC(=O)N)CC4=CN(N=N4)C[C@@H]5[C@H]([C@@H]([C@H](C(O5)O)O)O)O)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8

InChI

InChI=1S/C73H97N15O17/c1-40(2)32-50-65(96)83-55(36-44-20-12-7-13-21-44)72(103)88-31-15-23-56(88)70(101)82-52(34-43-18-10-6-11-19-43)67(98)80-51(33-42-16-8-5-9-17-42)66(97)81-54(37-46-38-87(86-85-46)39-57-60(91)61(92)62(93)73(104)105-57)68(99)76-49(28-29-58(75)90)64(95)79-53(35-45-24-26-47(89)27-25-45)69(100)84-59(41(3)4)71(102)77-48(22-14-30-74)63(94)78-50/h5-13,16-21,24-27,38,40-41,48-57,59-62,73,89,91-93,104H,14-15,22-23,28-37,39,74H2,1-4H3,(H2,75,90)(H,76,99)(H,77,102)(H,78,94)(H,79,95)(H,80,98)(H,81,97)(H,82,101)(H,83,96)(H,84,100)/t48-,49-,50-,51+,52-,53-,54-,55+,56-,57+,59-,60+,61-,62+,73?/m0/s1