[8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate

C33H43NO9 — CID 163085076

About [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate

[8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate (PubChem CID 163085076) has the molecular formula C33H43NO9 and a molecular weight of 597.71 g/mol. Its IUPAC name is [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate
• PubChem CID: 163085076
• Molecular Formula: C33H43NO9
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.29
• IUPAC Name: [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate
• SMILES: COCC12C=NC3C4C(OC)C1C3(C(OC)CC2)C1CC2C(OC)CC4(OC(C)=O)C1C2OC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3
• InChIKey: OSEQXWIIKWMXMK-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 111.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate?

The IUPAC name of [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate (CID 163085076) is [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate.

What is the SMILES notation for [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate?

The canonical SMILES for [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate is COCC12C=NC3C4C(OC)C1C3(C(OC)CC2)C1CC2C(OC)CC4(OC(C)=O)C1C2OC(=O)c1ccc(OC)cc1.

What is the InChIKey of [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate?

The InChIKey is OSEQXWIIKWMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3.

What are the key properties of [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate?

[8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate has a molecular weight of 597.71 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 163085076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).