(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one

C43H59N2O9P — CID 158417096

About (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one

(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one (PubChem CID 158417096) has the molecular formula C43H59N2O9P and a molecular weight of 778.92 g/mol. Its IUPAC name is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one
• PubChem CID: 158417096
• Molecular Formula: C43H59N2O9P
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.40
• IUPAC Name: (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one
• SMILES: C=C1C[C@H]2C(C)Cc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(COCCCCC)C5)OCC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C43H59N2O9P/c1-8-10-11-12-51-27-33-20-32-22-41(39(50-7)24-35(32)43(47)45-26-29(4)18-37(33)45)53-14-16-55(48,54-9-2)15-13-52-40-21-31-19-30(5)36-17-28(3)25-44(36)42(46)34(31)23-38(40)49-6/h21-24,30,33,36-37H,3-4,8-20,25-27H2,1-2,5-7H3/t30?,33?,36-,37-,55?/m0/s1
• InChIKey: KEZYOJKXTDTHOT-HBTVVIACSA-N
• XLogP: 7.59
• TPSA: 113.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one?

The IUPAC name of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one (CID 158417096) is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one.

What is the SMILES notation for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one?

The canonical SMILES for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one is C=C1C[C@H]2C(C)Cc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(COCCCCC)C5)OCC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one?

The InChIKey is KEZYOJKXTDTHOT-HBTVVIACSA-N. The full InChI is InChI=1S/C43H59N2O9P/c1-8-10-11-12-51-27-33-20-32-22-41(39(50-7)24-35(32)43(47)45-26-29(4)18-37(33)45)53-14-16-55(48,54-9-2)15-13-52-40-21-31-19-30(5)36-17-28(3)25-44(36)42(46)34(31)23-38(40)49-6/h21-24,30,33,36-37H,3-4,8-20,25-27H2,1-2,5-7H3/t30?,33?,36-,37-,55?/m0/s1.

What are the key properties of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one?

(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one has a molecular weight of 778.92 g/mol, XLogP of 7.59, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one is sourced from PubChem (CID 158417096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).