1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid

C32H45N2O6P — CID 145322984

About 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid

1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid (PubChem CID 145322984) has the molecular formula C32H45N2O6P and a molecular weight of 584.69 g/mol. Its IUPAC name is 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid.

Molecular Properties

• Compound Name: 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid
• PubChem CID: 145322984
• Molecular Formula: C32H45N2O6P
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.30
• IUPAC Name: 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid
• SMILES: CC.CNCCC(=O)CC1=CCC2(O)C(C)N(C)CCC23c2c(C)ccc(O)c2OC13.O=CP(O)c1ccccc1
• InChI: InChI=1S/C23H32N2O4.C7H7O2P.C2H6/c1-14-5-6-18(27)20-19(14)22-10-12-25(4)15(2)23(22,28)9-7-16(21(22)29-20)13-17(26)8-11-24-3;8-6-10(9)7-4-2-1-3-5-7;1-2/h5-7,15,21,24,27-28H,8-13H2,1-4H3;1-6,9H;1-2H3
• InChIKey: GJQFAMCYFJUQNR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid?

The IUPAC name of 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid (CID 145322984) is 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid.

What is the SMILES notation for 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid?

The canonical SMILES for 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid is CC.CNCCC(=O)CC1=CCC2(O)C(C)N(C)CCC23c2c(C)ccc(O)c2OC13.O=CP(O)c1ccccc1.

What is the InChIKey of 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid?

The InChIKey is GJQFAMCYFJUQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.C7H7O2P.C2H6/c1-14-5-6-18(27)20-19(14)22-10-12-25(4)15(2)23(22,28)9-7-16(21(22)29-20)13-17(26)8-11-24-3;8-6-10(9)7-4-2-1-3-5-7;1-2/h5-7,15,21,24,27-28H,8-13H2,1-4H3;1-6,9H;1-2H3.

What are the key properties of 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid?

1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid has a molecular weight of 584.69 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-4-(methylamino)butan-2-one;ethane;formyl(phenyl)phosphinous acid is sourced from PubChem (CID 145322984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).