[(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

C39H44N2O5 — CID 70220189

About [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

[(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 70220189) has the molecular formula C39H44N2O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• PubChem CID: 70220189
• Molecular Formula: C39H44N2O5
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.33
• IUPAC Name: [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• SMILES: CC(=O)O[C@@]12CCC(N(CC(C)C)C(=O)/C=C/c3ccccc3)C3Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
• InChI: InChI=1S/C39H44N2O5/c1-26(2)25-41(34(44)17-14-28-10-6-4-7-11-28)31-18-20-39(46-27(3)42)33-24-30-15-16-32(43)36-35(30)38(39,37(31)45-36)21-23-40(33)22-19-29-12-8-5-9-13-29/h4-17,26,31,33,37,43H,18-25H2,1-3H3/b17-14+/t31?,33-,37?,38+,39-/m1/s1
• InChIKey: HCDYAEZOGVUQDK-HARMDJAUSA-N
• XLogP: 5.93
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The IUPAC name of [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 70220189) is [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

What is the SMILES notation for [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The canonical SMILES for [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is CC(=O)O[C@@]12CCC(N(CC(C)C)C(=O)/C=C/c3ccccc3)C3Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5.

What is the InChIKey of [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The InChIKey is HCDYAEZOGVUQDK-HARMDJAUSA-N. The full InChI is InChI=1S/C39H44N2O5/c1-26(2)25-41(34(44)17-14-28-10-6-4-7-11-28)31-18-20-39(46-27(3)42)33-24-30-15-16-32(43)36-35(30)38(39,37(31)45-36)21-23-40(33)22-19-29-12-8-5-9-13-29/h4-17,26,31,33,37,43H,18-25H2,1-3H3/b17-14+/t31?,33-,37?,38+,39-/m1/s1.

What are the key properties of [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

[(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate has a molecular weight of 620.79 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is sourced from PubChem (CID 70220189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).