[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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 70267425

About [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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 70267425) has the molecular formula C37H50N2O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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: 70267425
• Molecular Formula: C37H50N2O4
• Molecular Weight: 586.82 g/mol
• Exact Mass: 586.38
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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(CCCCCCc2ccccc2)CC(C)C)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C37H50N2O4/c1-5-19-38-21-18-37-29-16-17-30(39(24-25(2)3)20-12-7-6-9-13-27-14-10-8-11-15-27)36(37)43-35-33(42-26(4)40)23-32(41)28(34(35)37)22-31(29)38/h5,8,10-11,14-15,23,25,29-31,36,41H,1,6-7,9,12-13,16-22,24H2,2-4H3/t29-,30-,31+,36-,37-/m0/s1
• InChIKey: VSPCYTASFXCGLU-RQTCIDQWSA-N
• XLogP: 6.67
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.82
LogP ≤ 5	6.67
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,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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 70267425) is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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(CCCCCCc2ccccc2)CC(C)C)CC[C@H]3[C@H]1C5.

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

What are the key properties of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-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 70267425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).