(5R,8S,11R,12S,15S,19S,22R)-8-(cyclohexylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptakis(oxidanylidene)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Systemtic Name: (5R,8S,11R,12S,15S,19S,22R)-8-(cyclohexylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptakis(oxidanylidene)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid Openeye Name: (5R,8S,11R,12S,15S,19S,22R)-8-(cyclohexylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid CAS Name: (5R,8S,11R,12S,15S,19S,22R)-8-(cyclohexylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid IUPAC Name: (5R,8S,11R,12S,15S,19S,22R)-8-(cyclohexylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid Traditional Name: (5R,8S,11R,12S,15S,19S,22R)-8-(cyclohexylmethyl)-3,6,9,13,16,20,25-heptaketo-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylene-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid Formula: C49H71N7O12 MolecularWeight: 950.12774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2CCCCC2)C(=O)O)C)C)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C

Isomeric SMILES

C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H](C(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)CC3CCCCC3)C(=O)O

InChI

InChI=1S/C49H71N7O12/c1-27(24-28(2)39(68-9)26-35-18-14-11-15-19-35)20-21-36-29(3)42(58)53-37(48(64)65)22-23-40(57)56(8)33(7)46(62)51-32(6)45(61)54-38(25-34-16-12-10-13-17-34)47(63)55-41(49(66)67)30(4)43(59)50-31(5)44(60)52-36/h11,14-15,18-21,24,28-32,34,36-39,41H,7,10,12-13,16-17,22-23,25-26H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,58)(H,54,61)(H,55,63)(H,64,65)(H,66,67)/b21-20+,27-24+/t28-,29-,30-,31-,32+,36?,37+,38-,39-,41+/m0/s1