2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone

C40H48N2O4 — CID 70268105

About 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone

2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone (PubChem CID 70268105) has the molecular formula C40H48N2O4 and a molecular weight of 620.83 g/mol. Its IUPAC name is 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone
• PubChem CID: 70268105
• Molecular Formula: C40H48N2O4
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.36
• IUPAC Name: 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone
• SMILES: C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(CCCCCCc2ccccc2)CC(=O)c2ccccc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C40H48N2O4/c1-3-22-41-24-21-40-31-19-20-32(39(40)46-38-36(45-2)26-34(43)30(37(38)40)25-33(31)41)42(27-35(44)29-17-11-7-12-18-29)23-13-5-4-8-14-28-15-9-6-10-16-28/h3,6-7,9-12,15-18,26,31-33,39,43H,1,4-5,8,13-14,19-25,27H2,2H3/t31-,32+,33+,39-,40-/m0/s1
• InChIKey: NREYKVDOMHWOGR-SVOBGXHNSA-N
• XLogP: 6.98
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone (CID 70268105) is 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone.

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

The canonical SMILES for 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone is C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(CCCCCCc2ccccc2)CC(=O)c2ccccc2)CC[C@H]3[C@H]1C5.

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

The InChIKey is NREYKVDOMHWOGR-SVOBGXHNSA-N. The full InChI is InChI=1S/C40H48N2O4/c1-3-22-41-24-21-40-31-19-20-32(39(40)46-38-36(45-2)26-34(43)30(37(38)40)25-33(31)41)42(27-35(44)29-17-11-7-12-18-29)23-13-5-4-8-14-28-15-9-6-10-16-28/h3,6-7,9-12,15-18,26,31-33,39,43H,1,4-5,8,13-14,19-25,27H2,2H3/t31-,32+,33+,39-,40-/m0/s1.

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

2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone has a molecular weight of 620.83 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone is sourced from PubChem (CID 70268105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).