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

C46H48F3N2O5+ — CID 57095772

About [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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 57095772) has the molecular formula C46H48F3N2O5+ and a molecular weight of 765.89 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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: 57095772
• Molecular Formula: C46H48F3N2O5+
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.35
• IUPAC Name: [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
• SMILES: CC(=O)OC1(NC(=O)C(=C(O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC2CC2)(CC(c2ccccc2)c2ccccc2)CC[C@]314
• InChI: InChI=1S/C46H47F3N2O5/c1-29(52)56-45(50-43(54)40(46(47,48)49)41(53)33-16-9-4-10-17-33)23-22-34-26-37-36-18-11-19-38-44(36,39(34)42(45)55-38)24-25-51(37,27-30-20-21-30)28-35(31-12-5-2-6-13-31)32-14-7-3-8-15-32/h2-10,12-17,22-23,30,35-38,42H,11,18-21,24-28H2,1H3,(H-,50,53,54)/p+1/t36-,37+,38-,42?,44+,45?,51?/m0/s1
• InChIKey: KSHSOHIDQJPQNK-YAXNEBKBSA-O
• XLogP: 8.55
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.89
LogP ≤ 5	8.55
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': '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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (CID 57095772) is [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is CC(=O)OC1(NC(=O)C(=C(O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC2CC2)(CC(c2ccccc2)c2ccccc2)CC[C@]314.

What is the InChIKey of [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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 KSHSOHIDQJPQNK-YAXNEBKBSA-O. The full InChI is InChI=1S/C46H47F3N2O5/c1-29(52)56-45(50-43(54)40(46(47,48)49)41(53)33-16-9-4-10-17-33)23-22-34-26-37-36-18-11-19-38-44(36,39(34)42(45)55-38)24-25-51(37,27-30-20-21-30)28-35(31-12-5-2-6-13-31)32-14-7-3-8-15-32/h2-10,12-17,22-23,30,35-38,42H,11,18-21,24-28H2,1H3,(H-,50,53,54)/p+1/t36-,37+,38-,42?,44+,45?,51?/m0/s1.

What are the key properties of [(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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 765.89 g/mol, XLogP of 8.55, 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-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-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 57095772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).