Roxolonium Metilsulfate
[CAS# 53862-80-9]

Identification

• Name: Roxolonium Metilsulfate
• Synonyms: (2S,4As,6Ar,6As,6Br,8Ar,10S,12As,14Br)-10-Hydroxy-2,4A,6A,6B,9,9,12A-Heptamethyl-13-Oxo-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2-Carboxylic Acid (1,1-Dimethyl-2-Pyrrolidin-1-Iumyl)Methyl Ester; Methyl Sulfate; (2S,4As,6Ar,6As,6Br,8Ar,10S,12As,14Br)-10-Hydroxy-13-Keto-2,4A,6A,6B,9,9,12A-Heptamethyl-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2-Carboxylic Acid (1,1-Dimethylpyrrolidin-1-Ium-2-Yl)Methyl Ester; Methyl Sulfate; Roxolonium Metilsulfate
• Molecular Formula: C₃₈H₆₃NO₈S
• Molecular Weight: 693.98
• CAS Registry Number: 53862-80-9
• SMILES: [C@@]13([C@]6(C(=CC([C@@H]1[C@@]2([C@H](C([C@@H](O)CC2)(C)C)CC3)C)=O)[C@H]4[C@@](CC[C@@](C4)(C(OCC5[N+](CCC5)(C)C)=O)C)(C)CC6)C)C.CO[S](=O)(=O)[O-]
• InChI: 1S/C37H60NO4.CH4O4S/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)40)27(39)21-25-26-22-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)42-23-24-11-10-20-38(24,8)9;1-5-6(2,3)4/h21,24,26,28-30,40H,10-20,22-23H2,1-9H3;1H3,(H,2,3,4)/q+1;/p-1/t24?,26-,28-,29-,30+,33+,34-,35-,36+,37+;/m0./s1
• InChIKey: OFXFYMRNHDKBQX-WKUMGRCGSA-M