Toxin II, cyanobacterium
[CAS# 120011-66-7]

Identification

• Name: Toxin II, cyanobacterium
• Synonyms: (5R,8S,11R,15S,18S,19S,22R)-15-(3-Guanidinopropyl)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-Methoxy-3,5-Dimethyl-7-Phenyl-Hepta-1,3-Dienyl]-1,5,19-Trimethyl-2-Methylene-3,6,9,13,16,20,25-Heptaoxo-1,4,7,10,14,17,21-Heptazacyclopentacosane-11,22-Dicarboxylic Acid; (5R,8S,11R,15S,18S,19S,22R)-15-(3-Guanidinopropyl)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-Methoxy-3,5-Dimethyl-7-Phenylhepta-1,3-Dienyl]-1,5,19-Trimethyl-2-Methylene-3,6,9,13,16,20,25-Heptaoxo-1,4,7,10,14,17,21-Heptazacyclopentacosane-11,22-Dicarboxylic Acid; (5R,8S,11R,15S,18S,19S,22R)-15-(3-Guanidinopropyl)-8-Isobutyl-3,6,9,13,16,20,25-Heptaketo-18-[(1E,3E,5S,6S)-6-Methoxy-3,5-Dimethyl-7-Phenyl-Hepta-1,3-Dienyl]-1,5,19-Trimethyl-2-Methylene-1,4,7,10,14,17,21-Heptazacyclopentacosane-11,22-Dicarboxylic Acid
• Molecular Formula: C₄₈H₇₂N₁₀O₁₂
• Molecular Weight: 981.16
• CAS Registry Number: 120011-66-7
• SMILES: [C@H]1(NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C)=C)C)CC(C)C)C(O)=O)CCCN=C(N)N)\C=C\C(=C\[C@@H]([C@@H](OC)CC2=CC=CC=C2)C)C
• InChI: 1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
• InChIKey: VYEBKSHVYPDMQQ-MREVJOSWSA-N

Properties

• Density: 1.307g/cm³ (Cal.)