7-Desmethylmicrocystin RR
[CAS# 131022-02-1]

Identification

• Name: 7-Desmethylmicrocystin RR
• Synonyms: 7-Demethylmicrocystin RR; 7-Desmethylmicrocystin RR; 7-Desmethyl-microcystin-RR
• Molecular Formula: C₄₈H₇₃N₁₃O₁₂
• Molecular Weight: 1024.17
• CAS Registry Number: 131022-02-1
• 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)[C@H](C(=O)N[C@H]2CCC/N=C(\N)N)C)CCC/N=C(\N)N)C)C
• InChI: 1S/C48H73N13O12/c1-25(23-26(2)36(73-7)24-31-13-9-8-10-14-31)17-18-32-27(3)39(63)60-35(45(69)70)19-20-37(62)55-29(5)41(65)56-30(6)42(66)59-34(16-12-22-54-48(51)52)44(68)61-38(46(71)72)28(4)40(64)58-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,26-28,30,32-36,38H,5,11-12,15-16,19-22,24H2,1-4,6-7H3,(H,55,62)(H,56,65)(H,57,67)(H,58,64)(H,59,66)(H,60,63)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,25-23+/t26-,27-,28+,30+,32-,33-,34+,35+,36-,38+/m0/s1
• InChIKey: ANEDRERLGQEWQI-AELYGKFZSA-N

Properties

• Density: 1.376g/cm³ (Cal.)
• Refractive index: 1.625 (Cal.)