(3R,6R,9S)-6-[(2R)-butan-2-yl]-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-13,14-bis(oxidanyl)-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Systemtic Name: (3R,6R,9S)-6-[(2R)-butan-2-yl]-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-13,14-bis(oxidanyl)-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone Openeye Name: (3R,6R,9S)-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-6-[(1R)-1-methylpropyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone CAS Name: (3R,6R,9S)-6-[(2R)-butan-2-yl]-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone IUPAC Name: (3R,6R,9S)-6-[(2R)-butan-2-yl]-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone Traditional Name: (3R,6R,9S)-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-6-[(1R)-1-methylpropyl]-9-p-anisyl-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-diquinone Formula: C27H37N7O7 MolecularWeight: 571.62538

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)N2C(C(C(CN2)O)O)C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)CC4=CN=CN4

Isomeric SMILES

CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N2C(C(C(CN2)O)O)C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)CC4=CN=CN4

InChI

InChI=1S/C27H37N7O7/c1-4-14(2)21-25(38)32-19(10-16-11-28-13-29-16)27(40)34-22(23(36)20(35)12-30-34)26(39)31-18(24(37)33-21)9-15-5-7-17(41-3)8-6-15/h5-8,11,13-14,18-23,30,35-36H,4,9-10,12H2,1-3H3,(H,28,29)(H,31,39)(H,32,38)(H,33,37)/t14-,18+,19-,20?,21-,22?,23?/m1/s1