Toxin III Cyanobacterium
[CAS# 118389-25-6]

Identification

• Name: Toxin III Cyanobacterium
• Synonyms: Cyclo(2,3-didehydroalanyl-D-alanyl-L-arginyl-D-β-aspartyl-L-arginyl-(E,E)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodicanoyl-D-γ-glutamyl); Cyclo-ala-arg-isoasp-arg-adda-isoglu-dehydroalanine
• Molecular Formula: C₄₇H₇₁N₁₃O₁₂
• Molecular Weight: 1010.15
• CAS Registry Number: 118389-25-6
• SMILES: O=C2N[C@@H](\C=C\C(=C\[C@H](C)[C@@H](OC)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]2CCC/N=C(\N)N)CCC/N=C(\N)N)C)C
• InChI: 1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33+,34+,35+,36-/m0/s1
• InChIKey: UWKDRDKCWDBPNK-INAPGTCESA-N

Properties

• Density: 1.385g/cm³ (Cal.)
• Refractive index: 1.628 (Cal.)