[(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate

C44H61NO7 — CID 129184469

About [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate

[(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate (PubChem CID 129184469) has the molecular formula C44H61NO7 and a molecular weight of 715.97 g/mol. Its IUPAC name is [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate
• PubChem CID: 129184469
• Molecular Formula: C44H61NO7
• Molecular Weight: 715.97 g/mol
• Exact Mass: 715.44
• IUPAC Name: [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(O)c2O[C@@H]13)c1ccccc1
• InChI: InChI=1S/C44H61NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(47)51-39(34-23-20-19-21-24-34)42(48)50-36-28-29-44(49)33(3)45(4)31-30-43(44)38-32(2)26-27-35(46)40(38)52-41(36)43/h12-13,19-21,23-24,26-28,33,39,41,46,49H,5-11,14-18,22,25,29-31H2,1-4H3/b13-12+/t33-,39+,41+,43+,44-/m1/s1
• InChIKey: GBJWUNZHYJUVQK-KWQDBQCESA-N
• XLogP: 9.31
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.97
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate?

The IUPAC name of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate (CID 129184469) is [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate.

What is the SMILES notation for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate?

The canonical SMILES for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(O)c2O[C@@H]13)c1ccccc1.

What is the InChIKey of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate?

The InChIKey is GBJWUNZHYJUVQK-KWQDBQCESA-N. The full InChI is InChI=1S/C44H61NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(47)51-39(34-23-20-19-21-24-34)42(48)50-36-28-29-44(49)33(3)45(4)31-30-43(44)38-32(2)26-27-35(46)40(38)52-41(36)43/h12-13,19-21,23-24,26-28,33,39,41,46,49H,5-11,14-18,22,25,29-31H2,1-4H3/b13-12+/t33-,39+,41+,43+,44-/m1/s1.

What are the key properties of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate?

[(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate has a molecular weight of 715.97 g/mol, XLogP of 9.31, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (E)-octadec-9-enoate is sourced from PubChem (CID 129184469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).