[(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)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

C37H46N2O6 — CID 18393443

About [(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)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-oxo-6-phenylhexanoyl)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 18393443) has the molecular formula C37H46N2O6 and a molecular weight of 614.78 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)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-oxo-6-phenylhexanoyl)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: 18393443
• Molecular Formula: C37H46N2O6
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.34
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)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)C(=O)CCCCC(=O)c2ccccc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C37H46N2O6/c1-4-6-20-39(33(43)15-11-10-14-30(41)25-12-8-7-9-13-25)28-17-16-27-29-22-26-31(42)23-32(44-24(3)40)35-34(26)37(27,36(28)45-35)18-21-38(29)19-5-2/h5,7-9,12-13,23,27-29,36,42H,2,4,6,10-11,14-22H2,1,3H3/t27-,28+,29+,36-,37-/m0/s1
• InChIKey: QGGOYEAVTSYQEW-VYJDZGBRSA-N
• XLogP: 5.98
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	5.98
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)-7-[butyl-(6-oxo-6-phenylhexanoyl)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-oxo-6-phenylhexanoyl)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 18393443) is [(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)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-oxo-6-phenylhexanoyl)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-oxo-6-phenylhexanoyl)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)C(=O)CCCCC(=O)c2ccccc2)CC[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)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 QGGOYEAVTSYQEW-VYJDZGBRSA-N. The full InChI is InChI=1S/C37H46N2O6/c1-4-6-20-39(33(43)15-11-10-14-30(41)25-12-8-7-9-13-25)28-17-16-27-29-22-26-31(42)23-32(44-24(3)40)35-34(26)37(27,36(28)45-35)18-21-38(29)19-5-2/h5,7-9,12-13,23,27-29,36,42H,2,4,6,10-11,14-22H2,1,3H3/t27-,28+,29+,36-,37-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)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-oxo-6-phenylhexanoyl)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 614.78 g/mol, XLogP of 5.98, 13 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)-7-[butyl-(6-oxo-6-phenylhexanoyl)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 18393443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).