[(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

C45H46F3N2O5+ — CID 56981450

About [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

[(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (PubChem CID 56981450) has the molecular formula C45H46F3N2O5+ and a molecular weight of 751.87 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
• PubChem CID: 56981450
• Molecular Formula: C45H46F3N2O5+
• Molecular Weight: 751.87 g/mol
• Exact Mass: 751.34
• IUPAC Name: [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
• SMILES: C=CC[N+]1(CC(c2ccccc2)c2ccccc2)CC[C@]23C4=C5C=CC(NC(=O)C(=C(O)c6ccccc6)C(F)(F)F)(OC(C)=O)C4O[C@H]2CCC[C@H]3[C@H]1C5
• InChI: InChI=1S/C45H45F3N2O5/c1-3-25-50(28-34(30-14-7-4-8-15-30)31-16-9-5-10-17-31)26-24-43-35-20-13-21-37(43)54-41-38(43)33(27-36(35)50)22-23-44(41,55-29(2)51)49-42(53)39(45(46,47)48)40(52)32-18-11-6-12-19-32/h3-12,14-19,22-23,34-37,41H,1,13,20-21,24-28H2,2H3,(H-,49,52,53)/p+1/t35-,36+,37-,41?,43+,44?,50?/m0/s1
• InChIKey: CJZJAPLYINACRH-RXCJEFJPSA-O
• XLogP: 8.32
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.87
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'isolated_alkene', '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)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?

The IUPAC name of [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (CID 56981450) is [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

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

The canonical SMILES for [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is C=CC[N+]1(CC(c2ccccc2)c2ccccc2)CC[C@]23C4=C5C=CC(NC(=O)C(=C(O)c6ccccc6)C(F)(F)F)(OC(C)=O)C4O[C@H]2CCC[C@H]3[C@H]1C5.

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

The InChIKey is CJZJAPLYINACRH-RXCJEFJPSA-O. The full InChI is InChI=1S/C45H45F3N2O5/c1-3-25-50(28-34(30-14-7-4-8-15-30)31-16-9-5-10-17-31)26-24-43-35-20-13-21-37(43)54-41-38(43)33(27-36(35)50)22-23-44(41,55-29(2)51)49-42(53)39(45(46,47)48)40(52)32-18-11-6-12-19-32/h3-12,14-19,22-23,34-37,41H,1,13,20-21,24-28H2,2H3,(H-,49,52,53)/p+1/t35-,36+,37-,41?,43+,44?,50?/m0/s1.

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

[(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate has a molecular weight of 751.87 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7aS,12bS)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-prop-2-enyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is sourced from PubChem (CID 56981450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).