[(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C35H42N2O6 — CID 57018657

About [(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57018657) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 57018657
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CCN(C(=O)CCCCC(=O)c1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC(C)=O)[C@H]1O5
• InChI: InChI=1S/C35H42N2O6/c1-4-37(31(41)13-9-8-12-29(40)24-10-6-5-7-11-24)27-16-15-26-28-20-25-14-17-30(42-23(3)39)33-32(25)35(26,34(27)43-33)18-19-36(28)21-22(2)38/h5-7,10-11,14,17,26-28,34H,4,8-9,12-13,15-16,18-21H2,1-3H3/t26-,27+,28+,34-,35-/m0/s1
• InChIKey: PAHFQLRTPSVCOK-BNAYZRNVSA-N
• XLogP: 4.90
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57018657) is [(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CCN(C(=O)CCCCC(=O)c1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC(C)=O)[C@H]1O5.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is PAHFQLRTPSVCOK-BNAYZRNVSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-4-37(31(41)13-9-8-12-29(40)24-10-6-5-7-11-24)27-16-15-26-28-20-25-14-17-30(42-23(3)39)33-32(25)35(26,34(27)43-33)18-19-36(28)21-22(2)38/h5-7,10-11,14,17,26-28,34H,4,8-9,12-13,15-16,18-21H2,1-3H3/t26-,27+,28+,34-,35-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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 586.73 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-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 57018657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).