[(3R,3aS,4R,4aR,5R,9aR)-4a,5-dimethyl-4-oxidanyl-2-oxidanylidene-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium

Systemtic Name: [(3R,3aS,4R,4aR,5R,9aR)-4a,5-dimethyl-4-oxidanyl-2-oxidanylidene-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium Openeye Name: [(3R,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f]benzofuran-3-yl]methyl-(2-pyrrolidin-1-ium-1-ylethyl)ammonium CAS Name: [(3R,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f]benzofuran-3-yl]methyl-[2-(1-pyrrolidin-1-iumyl)ethyl]ammonium IUPAC Name: [(3R,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium Traditional Name: [(3R,3aS,4R,4aR,5R,9aR)-4-hydroxy-2-keto-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f]benzofuran-3-yl]methyl-(2-pyrrolidin-1-ium-1-ylethyl)ammonium Formula: C21H36N2O3+2 MolecularWeight: 364.52214

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC=C2C1(C(C3C(C2)OC(=O)C3C[NH2+]CC[NH+]4CCCC4)O)C

Isomeric SMILES

C[C@@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH2+]CC[NH+]4CCCC4)O)C

InChI

InChI=1S/C21H34N2O3/c1-14-6-5-7-15-12-17-18(19(24)21(14,15)2)16(20(25)26-17)13-22-8-11-23-9-3-4-10-23/h7,14,16-19,22,24H,3-6,8-13H2,1-2H3/p+2/t14-,16+,17-,18-,19-,21-/m1/s1