[(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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

C37H48N2O5 — CID 18393455

About [(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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-[ethyl(8-phenyloctanoyl)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 18393455) has the molecular formula C37H48N2O5 and a molecular weight of 600.80 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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-[ethyl(8-phenyloctanoyl)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: 18393455
• Molecular Formula: C37H48N2O5
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.36
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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(CC)C(=O)CCCCCCCc2ccccc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C37H48N2O5/c1-4-21-38-22-20-37-28-18-19-29(39(5-2)33(42)17-13-8-6-7-10-14-26-15-11-9-12-16-26)36(37)44-35-32(43-25(3)40)24-31(41)27(34(35)37)23-30(28)38/h4,9,11-12,15-16,24,28-30,36,41H,1,5-8,10,13-14,17-23H2,2-3H3/t28-,29+,30+,36-,37-/m0/s1
• InChIKey: ABAKSDBERKFFCQ-AWVWVKBTSA-N
• XLogP: 6.34
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	6.34
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,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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-[ethyl(8-phenyloctanoyl)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 18393455) is [(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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-[ethyl(8-phenyloctanoyl)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-[ethyl(8-phenyloctanoyl)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(CC)C(=O)CCCCCCCc2ccccc2)CC[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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 ABAKSDBERKFFCQ-AWVWVKBTSA-N. The full InChI is InChI=1S/C37H48N2O5/c1-4-21-38-22-20-37-28-18-19-29(39(5-2)33(42)17-13-8-6-7-10-14-26-15-11-9-12-16-26)36(37)44-35-32(43-25(3)40)24-31(41)27(34(35)37)23-30(28)38/h4,9,11-12,15-16,24,28-30,36,41H,1,5-8,10,13-14,17-23H2,2-3H3/t28-,29+,30+,36-,37-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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-[ethyl(8-phenyloctanoyl)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 600.80 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)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 18393455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).