[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

C38H44N2O6 — CID 57202219

About [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (PubChem CID 57202219) has the molecular formula C38H44N2O6 and a molecular weight of 624.78 g/mol. Its IUPAC name is [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• PubChem CID: 57202219
• Molecular Formula: C38H44N2O6
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.32
• IUPAC Name: [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C=Cc4ccoc4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341
• InChI: InChI=1S/C38H44N2O6/c1-24(2)21-40(34(42)15-10-26-16-19-44-23-26)30-13-12-29-31-20-28-11-14-32(43-4)36-35(28)38(29,37(30)46-36)17-18-39(31)22-33(45-25(3)41)27-8-6-5-7-9-27/h5-11,14-16,19,23-24,29-31,33,37H,12-13,17-18,20-22H2,1-4H3/t29-,30-,31+,33?,37-,38-/m0/s1
• InChIKey: HNLMMNXFWOFMTE-LFVSSJHYSA-N
• XLogP: 6.20
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 57202219) is [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

What is the SMILES notation for [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The canonical SMILES for [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is COc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C=Cc4ccoc4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341.

What is the InChIKey of [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The InChIKey is HNLMMNXFWOFMTE-LFVSSJHYSA-N. The full InChI is InChI=1S/C38H44N2O6/c1-24(2)21-40(34(42)15-10-26-16-19-44-23-26)30-13-12-29-31-20-28-11-14-32(43-4)36-35(28)38(29,37(30)46-36)17-18-39(31)22-33(45-25(3)41)27-8-6-5-7-9-27/h5-11,14-16,19,23-24,29-31,33,37H,12-13,17-18,20-22H2,1-4H3/t29-,30-,31+,33?,37-,38-/m0/s1.

What are the key properties of [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate has a molecular weight of 624.78 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 57202219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).