[(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate

C41H48F3N2O6+ — CID 70220815

About [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate

[(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate (PubChem CID 70220815) has the molecular formula C41H48F3N2O6+ and a molecular weight of 721.84 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate
• PubChem CID: 70220815
• Molecular Formula: C41H48F3N2O6+
• Molecular Weight: 721.84 g/mol
• Exact Mass: 721.35
• IUPAC Name: [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate
• SMILES: COC1(NC(=O)C(=Cc2ccccc2)OC(F)(F)F)C=C(OC(C)=O)C2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CCc2ccccc2)(CC(C)C)CC[C@]314
• InChI: InChI=1S/C41H47F3N2O6/c1-26(2)25-46(20-18-28-12-7-5-8-13-28)21-19-39-31-16-11-17-35(39)51-37-36(39)30(23-32(31)46)34(50-27(3)47)24-40(37,49-4)45-38(48)33(52-41(42,43)44)22-29-14-9-6-10-15-29/h5-10,12-15,22,24,26,31-32,35,37H,11,16-21,23,25H2,1-4H3/p+1/t31-,32+,35-,37?,39+,40?,46?/m0/s1
• InChIKey: HFCCOQNKTULAJF-ANFTYWBBSA-O
• XLogP: 7.23
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.84
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate?

The IUPAC name of [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate (CID 70220815) is [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate.

What is the SMILES notation for [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate?

The canonical SMILES for [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate is COC1(NC(=O)C(=Cc2ccccc2)OC(F)(F)F)C=C(OC(C)=O)C2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CCc2ccccc2)(CC(C)C)CC[C@]314.

What is the InChIKey of [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate?

The InChIKey is HFCCOQNKTULAJF-ANFTYWBBSA-O. The full InChI is InChI=1S/C41H47F3N2O6/c1-26(2)25-46(20-18-28-12-7-5-8-13-28)21-19-39-31-16-11-17-35(39)51-37-36(39)30(23-32(31)46)34(50-27(3)47)24-40(37,49-4)45-38(48)33(52-41(42,43)44)22-29-14-9-6-10-15-29/h5-10,12-15,22,24,26,31-32,35,37H,11,16-21,23,25H2,1-4H3/p+1/t31-,32+,35-,37?,39+,40?,46?/m0/s1.

What are the key properties of [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate?

[(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate has a molecular weight of 721.84 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7aS,12bS)-9-methoxy-3-(2-methylpropyl)-3-(2-phenylethyl)-9-[[3-phenyl-2-(trifluoromethoxy)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate is sourced from PubChem (CID 70220815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).