(4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C40H50N2O3 — CID 70266857

About (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 70266857) has the molecular formula C40H50N2O3 and a molecular weight of 606.85 g/mol. Its IUPAC name is (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

• Compound Name: (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 70266857
• Molecular Formula: C40H50N2O3
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.38
• IUPAC Name: (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: C=CCN1CC[C@]23c4c5ccc(OC)c4OC2C(NCC(CCCCc2ccccc2)CCc2ccccc2)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C40H50N2O3/c1-3-25-42-26-24-39-36-32-20-21-34(44-2)37(36)45-38(39)33(22-23-40(39,43)35(42)27-32)41-28-31(19-18-30-14-8-5-9-15-30)17-11-10-16-29-12-6-4-7-13-29/h3-9,12-15,20-21,31,33,35,38,41,43H,1,10-11,16-19,22-28H2,2H3/t31?,33?,35-,38?,39+,40-/m1/s1
• InChIKey: ZTLRDGQFIBGHNP-QBSUCRFRSA-N
• XLogP: 6.66
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The IUPAC name of (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 70266857) is (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

What is the SMILES notation for (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The canonical SMILES for (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is C=CCN1CC[C@]23c4c5ccc(OC)c4OC2C(NCC(CCCCc2ccccc2)CCc2ccccc2)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The InChIKey is ZTLRDGQFIBGHNP-QBSUCRFRSA-N. The full InChI is InChI=1S/C40H50N2O3/c1-3-25-42-26-24-39-36-32-20-21-34(44-2)37(36)45-38(39)33(22-23-40(39,43)35(42)27-32)41-28-31(19-18-30-14-8-5-9-15-30)17-11-10-16-29-12-6-4-7-13-29/h3-9,12-15,20-21,31,33,35,38,41,43H,1,10-11,16-19,22-28H2,2H3/t31?,33?,35-,38?,39+,40-/m1/s1.

What are the key properties of (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

(4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 606.85 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 70266857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).