Anisodine

Catalog Number	ACM52646921
CAS Number	52646-92-1
Structure
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
Molecular Weight	319.4
Molecular Formula	C17H21NO5
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
Purity	95%+
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
PhysicalState	Powder
Rotatable Bond Count	5
Topological Polar Surface Area	82.5 Ų

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