[(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C39H52N2O5 — CID 57077752

About [(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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 57077752) has the molecular formula C39H52N2O5 and a molecular weight of 628.85 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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: 57077752
• Molecular Formula: C39H52N2O5
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.39
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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: CCCCN(C(=O)CCCCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC(C)=O)[C@H]1O5
• InChI: InChI=1S/C39H52N2O5/c1-4-5-23-41(35(44)17-13-8-6-7-10-14-29-15-11-9-12-16-29)32-20-19-31-33-25-30-18-21-34(45-28(3)43)37-36(30)39(31,38(32)46-37)22-24-40(33)26-27(2)42/h9,11-12,15-16,18,21,31-33,38H,4-8,10,13-14,17,19-20,22-26H2,1-3H3/t31-,32-,33+,38-,39-/m0/s1
• InChIKey: ADNFLMHKIMVQTN-ZLZFLTHISA-N
• XLogP: 6.82
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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 57077752) is [(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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 CCCCN(C(=O)CCCCCCCc1ccccc1)[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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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 ADNFLMHKIMVQTN-ZLZFLTHISA-N. The full InChI is InChI=1S/C39H52N2O5/c1-4-5-23-41(35(44)17-13-8-6-7-10-14-29-15-11-9-12-16-29)32-20-19-31-33-25-30-18-21-34(45-28(3)43)37-36(30)39(31,38(32)46-37)22-24-40(33)26-27(2)42/h9,11-12,15-16,18,21,31-33,38H,4-8,10,13-14,17,19-20,22-26H2,1-3H3/t31-,32-,33+,38-,39-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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 628.85 g/mol, XLogP of 6.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)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 57077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).