(3R,11R,14S,15S,18S,21S,22R,25S)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylidene-25-(2-methylpropyl)-2,5,8,13,17,20,24-heptakis(oxidanylidene)-1,4,7,12,16,19-hexazacyclopentacosane-11,22-dicarboxylic acid

Systemtic Name: (3R,11R,14S,15S,18S,21S,22R,25S)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylidene-25-(2-methylpropyl)-2,5,8,13,17,20,24-heptakis(oxidanylidene)-1,4,7,12,16,19-hexazacyclopentacosane-11,22-dicarboxylic acid Openeye Name: (3R,11R,14S,15S,18S,21S,22R,25S)-25-isobutyl-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylene-2,5,8,13,17,20,24-heptaoxo-1,4,7,12,16,19-hexazacyclopentacosane-11,22-dicarboxylic acid CAS Name: (3R,11R,14S,15S,18S,21S,22R,25S)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylene-25-(2-methylpropyl)-2,5,8,13,17,20,24-heptaoxo-1,4,7,12,16,19-hexazacyclopentacosane-11,22-dicarboxylic acid IUPAC Name: (3R,11R,14S,15S,18S,21S,22R,25S)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylidene-25-(2-methylpropyl)-2,5,8,13,17,20,24-heptaoxo-1,4,7,12,16,19-hexazacyclopentacosane-11,22-dicarboxylic acid Traditional Name: (3R,11R,14S,15S,18S,21S,22R,25S)-25-isobutyl-2,5,8,13,17,20,24-heptaketo-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylene-1,4,7,12,16,19-hexazacyclopentacosane-11,22-dicarboxylic acid Formula: C47H68N6O12 MolecularWeight: 909.07582

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(CC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C(C(NC(=O)C(NC1=O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)C)C(=O)O)C)C)CC(C)C)C(=O)O

Isomeric SMILES

C[C@H]1[C@@H](CC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC1=O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)C)C(=O)O)C)C)CC(C)C)C(=O)O

InChI

InChI=1S/C47H68N6O12/c1-25(2)21-37-38(54)24-34(46(61)62)28(5)41(56)48-30(7)43(58)50-35(18-17-26(3)22-27(4)39(65-11)23-33-15-13-12-14-16-33)29(6)42(57)51-36(47(63)64)19-20-40(55)53(10)32(9)45(60)49-31(8)44(59)52-37/h12-18,22,25,27-31,34-37,39H,9,19-21,23-24H2,1-8,10-11H3,(H,48,56)(H,49,60)(H,50,58)(H,51,57)(H,52,59)(H,61,62)(H,63,64)/b18-17+,26-22+/t27-,28-,29-,30-,31+,34+,35-,36+,37-,39-/m0/s1