(8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C41H56N2O11 — CID 163087563

About (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

(8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 163087563) has the molecular formula C41H56N2O11 and a molecular weight of 752.90 g/mol. Its IUPAC name is (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• PubChem CID: 163087563
• Molecular Formula: C41H56N2O11
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.39
• IUPAC Name: (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• SMILES: CCOC12CC(OC)C3CC(C1C3OC(=O)CC)C13C(OC)CCC4(COC(=O)c5ccccc5N5C(=O)CC(C)C5=O)CN(CC)C1C2(O)C(OC)C43
• InChI: InChI=1S/C41H56N2O11/c1-8-30(45)54-32-24-18-25-31(32)39(53-10-3,19-27(24)49-5)41(48)34(51-7)33-38(16-15-28(50-6)40(25,33)37(41)42(9-2)20-38)21-52-36(47)23-13-11-12-14-26(23)43-29(44)17-22(4)35(43)46/h11-14,22,24-25,27-28,31-34,37,48H,8-10,15-21H2,1-7H3
• InChIKey: ZBCYJHCFJNSGND-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 150.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The IUPAC name of (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 163087563) is (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The canonical SMILES for (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CCOC12CC(OC)C3CC(C1C3OC(=O)CC)C13C(OC)CCC4(COC(=O)c5ccccc5N5C(=O)CC(C)C5=O)CN(CC)C1C2(O)C(OC)C43.

What is the InChIKey of (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The InChIKey is ZBCYJHCFJNSGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N2O11/c1-8-30(45)54-32-24-18-25-31(32)39(53-10-3,19-27(24)49-5)41(48)34(51-7)33-38(16-15-28(50-6)40(25,33)37(41)42(9-2)20-38)21-52-36(47)23-13-11-12-14-26(23)43-29(44)17-22(4)35(43)46/h11-14,22,24-25,27-28,31-34,37,48H,8-10,15-21H2,1-7H3.

What are the key properties of (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

(8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 752.90 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 163087563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).