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

C36H44N2O6 — CID 18393462

About [(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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 18393462) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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: 18393462
• Molecular Formula: C36H44N2O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.32
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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(C(=O)CCCCC(=O)c2ccccc2)C(C)C)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C36H44N2O6/c1-5-18-37-19-17-36-26-15-16-27(38(22(2)3)32(42)14-10-9-13-29(40)24-11-7-6-8-12-24)35(36)44-34-31(43-23(4)39)21-30(41)25(33(34)36)20-28(26)37/h5-8,11-12,21-22,26-28,35,41H,1,9-10,13-20H2,2-4H3/t26-,27+,28+,35-,36-/m0/s1
• InChIKey: MPBCZFODCXMXHJ-JZHUVOHGSA-N
• XLogP: 5.59
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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 18393462) is [(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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(C(=O)CCCCC(=O)c2ccccc2)C(C)C)CC[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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 MPBCZFODCXMXHJ-JZHUVOHGSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-5-18-37-19-17-36-26-15-16-27(38(22(2)3)32(42)14-10-9-13-29(40)24-11-7-6-8-12-24)35(36)44-34-31(43-23(4)39)21-30(41)25(33(34)36)20-28(26)37/h5-8,11-12,21-22,26-28,35,41H,1,9-10,13-20H2,2-4H3/t26-,27+,28+,35-,36-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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 600.76 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-propan-2-ylamino]-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 18393462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).