[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C43H54N2O4 — CID 70266987

About [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70266987) has the molecular formula C43H54N2O4 and a molecular weight of 662.92 g/mol. Its IUPAC name is [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 70266987
• Molecular Formula: C43H54N2O4
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.41
• IUPAC Name: [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: C=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4OC2C(N(CCCCCCc2ccccc2)CCCCc2ccccc2)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C43H54N2O4/c1-3-27-45-30-26-42-39-35-22-23-37(48-32(2)46)40(39)49-41(42)36(24-25-43(42,47)38(45)31-35)44(29-15-13-21-34-19-11-7-12-20-34)28-14-5-4-8-16-33-17-9-6-10-18-33/h3,6-7,9-12,17-20,22-23,36,38,41,47H,1,4-5,8,13-16,21,24-31H2,2H3/t36?,38-,41?,42+,43-/m1/s1
• InChIKey: AXXUXRYMDOSOAM-MHCJYONGSA-N
• XLogP: 7.45
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	7.45
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70266987) is [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

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

The canonical SMILES for [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is C=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4OC2C(N(CCCCCCc2ccccc2)CCCCc2ccccc2)CC[C@@]3(O)[C@H]1C5.

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

The InChIKey is AXXUXRYMDOSOAM-MHCJYONGSA-N. The full InChI is InChI=1S/C43H54N2O4/c1-3-27-45-30-26-42-39-35-22-23-37(48-32(2)46)40(39)49-41(42)36(24-25-43(42,47)38(45)31-35)44(29-15-13-21-34-19-11-7-12-20-34)28-14-5-4-8-16-33-17-9-6-10-18-33/h3,6-7,9-12,17-20,22-23,36,38,41,47H,1,4-5,8,13-16,21,24-31H2,2H3/t36?,38-,41?,42+,43-/m1/s1.

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

[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 662.92 g/mol, XLogP of 7.45, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 70266987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).