(5R,8R,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-Acetoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-15-{4-[(diaminomethylene)amino]butyl}-8-isobutyl-1,5,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
[CAS# 141663-36-7]

Identification

• Name: (5R,8R,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-Acetoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-15-{4-[(diaminomethylene)amino]butyl}-8-isobutyl-1,5,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• Synonyms: (Asp(3)-admaadda(5))microcystin-lhar; 4-D-β-Aspartic acid-5-(N6-(aminoiminomethyl)-L-lysin)-6-((2S,4E,6E,8S,9S)-9-(acetyloxy)-4,5,6,7-tetradehydro-2,6,8-trimethyl-10-phenyl-L-3-aminodecanoic acid)cyanoginosin LA
• Molecular Formula: C₅₀H₇₄N₁₀O₁₃
• Molecular Weight: 1023.18
• CAS Registry Number: 141663-36-7
• SMILES: O=C2N[C@@H](\C=C\C(=C\[C@H](C)[C@@H](OC(=O)C)Cc1ccccc1)C)[C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N(/C(=C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@H]2CCCC/N=C(\N)N)CC(C)C)C)C)C
• InChI: 1S/C50H74N10O13/c1-27(2)23-38-47(68)59-39(49(71)72)26-41(62)55-36(17-13-14-22-53-50(51)52)46(67)56-35(19-18-28(3)24-29(4)40(73-33(8)61)25-34-15-11-10-12-16-34)30(5)43(64)57-37(48(69)70)20-21-42(63)60(9)32(7)45(66)54-31(6)44(65)58-38/h10-12,15-16,18-19,24,27,29-31,35-40H,7,13-14,17,20-23,25-26H2,1-6,8-9H3,(H,54,66)(H,55,62)(H,56,67)(H,57,64)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,28-24+/t29-,30-,31+,35-,36-,37+,38+,39+,40-/m0/s1
• InChIKey: WJEBNDAWEAQNLR-NBDOFQJJSA-N

Properties

• Density: 1.312g/cm³ (Cal.)
• Refractive index: 1.6 (Cal.)