[(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C47H54N2O4 — CID 57076916

About [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57076916) has the molecular formula C47H54N2O4 and a molecular weight of 710.96 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 57076916
• Molecular Formula: C47H54N2O4
• Molecular Weight: 710.96 g/mol
• Exact Mass: 710.41
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)CN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@H](N(CCCCCCc2ccccc2)CC(c2ccccc2)c2ccccc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C47H54N2O4/c1-33(50)31-49-29-27-47-40-24-25-41(46(47)53-45-43(52-34(2)51)26-23-38(44(45)47)30-42(40)49)48(28-15-4-3-8-16-35-17-9-5-10-18-35)32-39(36-19-11-6-12-20-36)37-21-13-7-14-22-37/h5-7,9-14,17-23,26,39-42,46H,3-4,8,15-16,24-25,27-32H2,1-2H3/t40-,41+,42+,46-,47-/m0/s1
• InChIKey: LQAPFGDXSHMKTI-MNUMBZSNSA-N
• XLogP: 8.55
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.96
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57076916) is [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)CN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@H](N(CCCCCCc2ccccc2)CC(c2ccccc2)c2ccccc2)CC[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is LQAPFGDXSHMKTI-MNUMBZSNSA-N. The full InChI is InChI=1S/C47H54N2O4/c1-33(50)31-49-29-27-47-40-24-25-41(46(47)53-45-43(52-34(2)51)26-23-38(44(45)47)30-42(40)49)48(28-15-4-3-8-16-35-17-9-5-10-18-35)32-39(36-19-11-6-12-20-36)37-21-13-7-14-22-37/h5-7,9-14,17-23,26,39-42,46H,3-4,8,15-16,24-25,27-32H2,1-2H3/t40-,41+,42+,46-,47-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 710.96 g/mol, XLogP of 8.55, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 57076916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).