(3R,11R,14S,15S,18S,21S,22R,25S)-25-(cyclohexylmethyl)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylidene-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)-25-(cyclohexylmethyl)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylidene-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-(cyclohexylmethyl)-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)-25-(cyclohexylmethyl)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-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 IUPAC Name: (3R,11R,14S,15S,18S,21S,22R,25S)-25-(cyclohexylmethyl)-15-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3,7,14,18,21-pentamethyl-6-methylidene-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-(cyclohexylmethyl)-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: C50H72N6O12 MolecularWeight: 949.13968

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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)CC3CCCCC3)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)CC3CCCCC3)C(=O)O

InChI

InChI=1S/C50H72N6O12/c1-28(24-29(2)42(68-9)26-36-18-14-11-15-19-36)20-21-38-31(4)45(60)54-39(50(66)67)22-23-43(58)56(8)34(7)48(63)52-33(6)47(62)55-40(25-35-16-12-10-13-17-35)41(57)27-37(49(64)65)30(3)44(59)51-32(5)46(61)53-38/h11,14-15,18-21,24,29-33,35,37-40,42H,7,10,12-13,16-17,22-23,25-27H2,1-6,8-9H3,(H,51,59)(H,52,63)(H,53,61)(H,54,60)(H,55,62)(H,64,65)(H,66,67)/b21-20+,28-24+/t29-,30-,31-,32-,33+,37+,38-,39+,40-,42-/m0/s1