1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate

C34H39NO9 — CID 129184200

About 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate

1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate (PubChem CID 129184200) has the molecular formula C34H39NO9 and a molecular weight of 605.68 g/mol. Its IUPAC name is 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate
• PubChem CID: 129184200
• Molecular Formula: C34H39NO9
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.26
• IUPAC Name: 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate
• SMILES: CCCCOC(=O)[C@@H](OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1
• InChI: InChI=1S/C34H39NO9/c1-4-5-19-41-32(38)29(21-9-7-6-8-10-21)43-27(37)14-13-26(36)42-24-15-16-34(39)25-20-22-11-12-23(40-3)30-28(22)33(34,31(24)44-30)17-18-35(25)2/h6-12,15,25,29,31,39H,4-5,13-14,16-20H2,1-3H3/t25-,29+,31+,33+,34-/m1/s1
• InChIKey: GEJXTBJYVNNRRZ-MGNMTNLZSA-N
• XLogP: 3.92
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate?

The IUPAC name of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate (CID 129184200) is 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate.

What is the SMILES notation for 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate?

The canonical SMILES for 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate is CCCCOC(=O)[C@@H](OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.

What is the InChIKey of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate?

The InChIKey is GEJXTBJYVNNRRZ-MGNMTNLZSA-N. The full InChI is InChI=1S/C34H39NO9/c1-4-5-19-41-32(38)29(21-9-7-6-8-10-21)43-27(37)14-13-26(36)42-24-15-16-34(39)25-20-22-11-12-23(40-3)30-28(22)33(34,31(24)44-30)17-18-35(25)2/h6-12,15,25,29,31,39H,4-5,13-14,16-20H2,1-3H3/t25-,29+,31+,33+,34-/m1/s1.

What are the key properties of 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate?

1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate has a molecular weight of 605.68 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] butanedioate is sourced from PubChem (CID 129184200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).