(2S,2aR,2aS,8aR)-2a-(2-((Cyclopropylmethyl)(methyl)amino)ethyl)-2,4,8a-trihydroxy-2,2a,8a-tetrahydro-1H-indeno[1,7,6-bcd]benzo-2-carboxylic Acid

Ref. TR-C995685

Product Information

• Name: (2S,2aR,2aS,8aR)-2a-(2-((Cyclopropylmethyl)(methyl)amino)ethyl)-2,4,8a-trihydroxy-2,2a,8a-tetrahydro-1H-indeno[1,7,6-bcd]benzo-2-carboxylic Acid

Description

Applications (2S,2aR,2aS,8aR)-2a-(2-((Cyclopropylmethyl)(methyl)amino)ethyl)-2,4,8a-trihydroxy-2,2a,8a-tetrahydro-1H-indeno[1,7,6-bcd]benzo-2-carboxylic Acid is an intermediate used in the synthesis of (4R,4aS,6S,6aR,11bS)-6-Carboxy-3-(cyclopropylmethyl)-1,2,3,4,4a,5,6,6a-octahydro-4a,6,8-trihydroxy-3-methyl-4,11-methanobenzofuro[3',2':2,3]cyclopenta[1,2-c]pyridinium, Inner Salt (C176953), which is an impurity/degradation of N-methyl Naltrexone (M320350), a metabolite of Naltrexone (N285750).
References Wall, M., et al.: Drug Metab. Dispos., 12, 677 (1984), Jones, D., et al.: .: Bioorg. Med. Chem., 13, 6727 ( 2005), Chen, T., et al.: Drugs Future, 32, 771 (2007); Chem. and Eng. News p.4 Jan. 23, (2017)

• Brand: TRC

Chemical properties

• Molecular weight: 387.426
• Formula: C₂₁H₂₅NO₆
• Color/Form: Neat
• InChI: InChI=1S/C21H25NO6/c1-22(10-12-2-3-12)9-8-20-15-13-4-5-14(23)16(15)28-17(20)21(27,18(24)25)11-19(20,26)7-6-13/h4-7,12,17,23,26-27H,2-3,8-11H2,1H3,(H,24,25)/t17-,19+,20+,21+/m1/s1
• InChI key: InChIKey=ZSIRIOOREQTRKO-HZEGPAAWSA-N
• SMILES: CN(CC[C@]12c3c4ccc(O)c3O[C@H]1[C@](O)(C(=O)O)C[C@@]2(O)C=C4)CC1CC1