Anisodine

• CAS: 52646-92-1
• Catalog Number: ACM52646921
• Category: Other Products
• Molecular Weight: 319.4
• Molecular Formula: C₁₇H₂₁NO₅
• Synonyms: (αS)-α-Hydroxy-α-(hydroxymethyl)benzeneacetic acid (1R,2R,4S,5S,7α)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nona-7-yl ester
• Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
• InChI: InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11,12-,13+,14-,15+,17-/m1/s1
• InChI Key: JEJREKXHLFEVHN-QDXGGTILSA-N
• Complexity: 462
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 5
• Exact Mass: 319.14197277
• Heavy Atom Count: 23
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 2
• Isomeric SMILES: CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O
• Monoisotopic Mass: 319.14197277
• Physical State: Powder
• Rotatable Bond Count: 5
• Topological Polar Surface Area: 82.5 Ų