(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide

C60H66N4O14S — CID 157390382

About (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide

(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide (PubChem CID 157390382) has the molecular formula C60H66N4O14S and a molecular weight of 1099.27 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide
• PubChem CID: 157390382
• Molecular Formula: C60H66N4O14S
• Molecular Weight: 1099.27 g/mol
• Exact Mass: 1098.43
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide
• SMILES: CCCOCCOCCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(C)C3)c1.O=S(=O)=O
• InChI: InChI=1S/C60H66N4O11.O3S/c1-5-22-71-24-25-72-23-21-61(20-10-15-58(67)75-64-56(65)18-19-57(64)66)47-29-40(36-73-53-33-42-16-17-46-31-43-11-6-8-13-50(43)62(46)59(68)48(42)27-39(53)3)28-41(30-47)37-74-55-34-45-26-38(2)52-32-44-12-7-9-14-51(44)63(52)60(69)49(45)35-54(55)70-4;1-4(2)3/h6-9,11-14,27-30,33-35,38,46,52H,5,10,15-26,31-32,36-37H2,1-4H3;/t38?,46-,52+;/m1./s1
• InChIKey: BLXYEQFZJRGHKA-MJVIMOGDSA-N
• XLogP: 8.08
• TPSA: 204.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.27
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide (CID 157390382) is (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide is CCCOCCOCCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(C)C3)c1.O=S(=O)=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide?

The InChIKey is BLXYEQFZJRGHKA-MJVIMOGDSA-N. The full InChI is InChI=1S/C60H66N4O11.O3S/c1-5-22-71-24-25-72-23-21-61(20-10-15-58(67)75-64-56(65)18-19-57(64)66)47-29-40(36-73-53-33-42-16-17-46-31-43-11-6-8-13-50(43)62(46)59(68)48(42)27-39(53)3)28-41(30-47)37-74-55-34-45-26-38(2)52-32-44-12-7-9-14-51(44)63(52)60(69)49(45)35-54(55)70-4;1-4(2)3/h6-9,11-14,27-30,33-35,38,46,52H,5,10,15-26,31-32,36-37H2,1-4H3;/t38?,46-,52+;/m1./s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide?

(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide has a molecular weight of 1099.27 g/mol, XLogP of 8.08, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate;sulfur trioxide is sourced from PubChem (CID 157390382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).