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

C37H50N2O4 — CID 70264758

About [(4R,4aR,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70264758) has the molecular formula C37H50N2O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 70264758
• Molecular Formula: C37H50N2O4
• Molecular Weight: 586.82 g/mol
• Exact Mass: 586.38
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@H](N(CCCC)CCCCCCc2ccccc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C37H50N2O4/c1-4-6-21-39(22-13-8-7-10-14-27-15-11-9-12-16-27)30-18-17-29-31-24-28-32(41)25-33(42-26(3)40)35-34(28)37(29,36(30)43-35)19-23-38(31)20-5-2/h5,9,11-12,15-16,25,29-31,36,41H,2,4,6-8,10,13-14,17-24H2,1,3H3/t29-,30+,31+,36-,37-/m0/s1
• InChIKey: HZUQXHHZABJCPJ-ZDGKCSCRSA-N
• XLogP: 6.82
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.82
LogP ≤ 5	6.82
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,4aR,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70264758) is [(4R,4aR,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@H](N(CCCC)CCCCCCc2ccccc2)CC[C@H]3[C@H]1C5.

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

The InChIKey is HZUQXHHZABJCPJ-ZDGKCSCRSA-N. The full InChI is InChI=1S/C37H50N2O4/c1-4-6-21-39(22-13-8-7-10-14-27-15-11-9-12-16-27)30-18-17-29-31-24-28-32(41)25-33(42-26(3)40)35-34(28)37(29,36(30)43-35)19-23-38(31)20-5-2/h5,9,11-12,15-16,25,29-31,36,41H,2,4,6-8,10,13-14,17-24H2,1,3H3/t29-,30+,31+,36-,37-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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 586.82 g/mol, XLogP of 6.82, 14 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)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-3-prop-2-enyl-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 70264758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).