3,7-didesmethylmicrocystin LR
[CAS# 126268-88-0]

Identification

• Name: 3,7-didesmethylmicrocystin LR
• Synonyms: 3,7-Ddmc LR; 3,7-Didesmethylmicrocystin LR
• Molecular Formula: C₄₇H₇₀N₁₀O₁₂
• Molecular Weight: 967.12
• CAS Registry Number: 126268-88-0
• 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)CC(C)C)C)C
• InChI: 1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35+,36+,37-/m0/s1
• InChIKey: PENYTKSZIDPONS-XYDCXJIESA-N

Properties

• Density: 1.325g/cm³ (Cal.)
• Refractive index: 1.606 (Cal.)