[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C40H46N2O5 — CID 70221045

About [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 70221045) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 70221045
• Molecular Formula: C40H46N2O5
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.34
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(CC(C)C)C(=O)C=Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CCc1ccccc1
• InChI: InChI=1S/C40H46N2O5/c1-25(2)24-42(36(45)16-13-29-12-8-9-26(3)21-29)32-15-14-31-33-22-30-35(46-27(4)43)23-34(44)38-37(30)40(31,39(32)47-38)18-20-41(33)19-17-28-10-6-5-7-11-28/h5-13,16,21,23,25,31-33,39,44H,14-15,17-20,22,24H2,1-4H3/t31-,32+,33+,39-,40-/m0/s1
• InChIKey: BYANPKMWYONWQW-SVOBGXHNSA-N
• XLogP: 6.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The IUPAC name of [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 70221045) is [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is CC(=O)Oc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(CC(C)C)C(=O)C=Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CCc1ccccc1.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The InChIKey is BYANPKMWYONWQW-SVOBGXHNSA-N. The full InChI is InChI=1S/C40H46N2O5/c1-25(2)24-42(36(45)16-13-29-12-8-9-26(3)21-29)32-15-14-31-33-22-30-35(46-27(4)43)23-34(44)38-37(30)40(31,39(32)47-38)18-20-41(33)19-17-28-10-6-5-7-11-28/h5-13,16,21,23,25,31-33,39,44H,14-15,17-20,22,24H2,1-4H3/t31-,32+,33+,39-,40-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate has a molecular weight of 634.82 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is sourced from PubChem (CID 70221045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).