(3S,6R,12R,15S)-9-[(S)-[(5S)-2-Amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-6-[(R)-{(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4,5-dihydro-1H-i midazol-5-yl}(hydroxy)methyl]-12-(4-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy} benzyl)-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone (non-preferred name)

More details:

• Systematic name

  (3S,6R,12R,15S)-9-[(S)-[(5S)-2-Amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-6-[(R)-{(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4,5-dihydro-1H-i midazol-5-yl}(hydroxy)methyl]-12-(4-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy} benzyl)-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone (non-preferred name)

• SMILES

  C[C@H]([C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](CC2C=CC(=CC=2)O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)NC1=O)[C@@H](O)[C@@H]1CN=C(N)N1)[C@@H](O)[C@@H]1CN=C(N)N1[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1C=CC=CC=1

• Std. InChi

  InChI=1S/C54H78N12O25/c1-19(21-5-3-2-4-6-21)31-47(84)60-23(11-20-7-9-22(10-8-20)87-51-43(81)40(78)44(29(18-70)90-51)91-52-42(80)39(77)37(75)28(17-69)89-52)46(83)64-32(34(72)24-12-58-53(55)62-24)49(86)65-33(48(85)61-25(15-67)45(82)57-14-30(71)63-31)35(73)26-13-59-54(56)66(26)50-41(79)38(76)36(74)27(16-68)88-50/h2-10,19,23-29,31-44,50-52,67-70,72-81H,11-18H2,1H3,(H2,56,59)(H,57,82)(H,60,84)(H,61,85)(H,63,71)(H,64,83)(H,65,86)(H3,55,58,62)/t19-,23+,24-,25-,26-,27+,28+,29+,31-,32?,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44+,50-,51-,52+/m0/s1

• Std. InChIKey

  NDAFEWFOUCZEQM-OXQAXKPASA-N

• Cite this record

  CSID:78439700, http://www.chemspider.com/Chemical-Structure.78439700.html (accessed 07:54, Jun 1, 2024)