N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide

C33H46ClN3O9 — CID 88570210

About N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide

N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide (PubChem CID 88570210) has the molecular formula C33H46ClN3O9 and a molecular weight of 664.20 g/mol. Its IUPAC name is N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide.

Molecular Properties

• Compound Name: N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide
• PubChem CID: 88570210
• Molecular Formula: C33H46ClN3O9
• Molecular Weight: 664.20 g/mol
• Exact Mass: 663.29
• IUPAC Name: N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide
• SMILES: CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)C/C=C/[C@H](NC(=O)CCl)C/C=C/C(=N/OCC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C33H46ClN3O9/c1-4-41-22-43-28-18-25-17-27(36-45-21-31(39)37-15-7-6-8-16-37)14-10-13-26(35-30(38)20-34)12-9-11-24(3)46-33(40)32(25)29(19-28)44-23-42-5-2/h9-10,12,14,18-19,24,26H,4-8,11,13,15-17,20-23H2,1-3H3,(H,35,38)/b12-9+,14-10+,36-27-/t24-,26+/m1/s1
• InChIKey: RXJNPCHMSMDSNA-RXKXNDSLSA-N
• XLogP: 4.53
• TPSA: 134.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.20
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide?

The IUPAC name of N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide (CID 88570210) is N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide.

What is the SMILES notation for N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide?

The canonical SMILES for N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide is CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)C/C=C/[C@H](NC(=O)CCl)C/C=C/C(=N/OCC(=O)N1CCCCC1)C2.

What is the InChIKey of N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide?

The InChIKey is RXJNPCHMSMDSNA-RXKXNDSLSA-N. The full InChI is InChI=1S/C33H46ClN3O9/c1-4-41-22-43-28-18-25-17-27(36-45-21-31(39)37-15-7-6-8-16-37)14-10-13-26(35-30(38)20-34)12-9-11-24(3)46-33(40)32(25)29(19-28)44-23-42-5-2/h9-10,12,14,18-19,24,26H,4-8,11,13,15-17,20-23H2,1-3H3,(H,35,38)/b12-9+,14-10+,36-27-/t24-,26+/m1/s1.

What are the key properties of N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide?

N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide has a molecular weight of 664.20 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,6E,8R,10E,12E)-16,18-bis(ethoxymethoxy)-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-chloroacetamide is sourced from PubChem (CID 88570210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).