[(4R,6E,8S,10E,12Z)-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-chloroacetate

C33H45ClN2O10 — CID 56970270

About [(4R,6E,8S,10E,12Z)-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-chloroacetate

[(4R,6E,8S,10E,12Z)-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-chloroacetate (PubChem CID 56970270) has the molecular formula C33H45ClN2O10 and a molecular weight of 665.18 g/mol. Its IUPAC name is [(4R,6E,8S,10E,12Z)-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-chloroacetate.

Molecular Properties

• Compound Name: [(4R,6E,8S,10E,12Z)-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-chloroacetate
• PubChem CID: 56970270
• Molecular Formula: C33H45ClN2O10
• Molecular Weight: 665.18 g/mol
• Exact Mass: 664.28
• IUPAC Name: [(4R,6E,8S,10E,12Z)-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-chloroacetate
• SMILES: CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)C/C=C/[C@@H](OC(=O)CCl)C/C=C/C(=N\OCC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C33H45ClN2O10/c1-4-40-22-42-28-18-25-17-26(35-44-21-30(37)36-15-7-6-8-16-36)12-10-14-27(46-31(38)20-34)13-9-11-24(3)45-33(39)32(25)29(19-28)43-23-41-5-2/h9-10,12-13,18-19,24,27H,4-8,11,14-17,20-23H2,1-3H3/b12-10+,13-9+,35-26+/t24-,27-/m1/s1
• InChIKey: HLQRDXLSUZZZMH-FNZSLRMCSA-N
• XLogP: 4.96
• TPSA: 131.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.18
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [(4R,6E,8S,10E,12Z)-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-chloroacetate?

The IUPAC name of [(4R,6E,8S,10E,12Z)-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-chloroacetate (CID 56970270) is [(4R,6E,8S,10E,12Z)-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-chloroacetate.

What is the SMILES notation for [(4R,6E,8S,10E,12Z)-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-chloroacetate?

The canonical SMILES for [(4R,6E,8S,10E,12Z)-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-chloroacetate is CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)C/C=C/[C@@H](OC(=O)CCl)C/C=C/C(=N\OCC(=O)N1CCCCC1)C2.

What is the InChIKey of [(4R,6E,8S,10E,12Z)-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-chloroacetate?

The InChIKey is HLQRDXLSUZZZMH-FNZSLRMCSA-N. The full InChI is InChI=1S/C33H45ClN2O10/c1-4-40-22-42-28-18-25-17-26(35-44-21-30(37)36-15-7-6-8-16-36)12-10-14-27(46-31(38)20-34)13-9-11-24(3)45-33(39)32(25)29(19-28)43-23-41-5-2/h9-10,12-13,18-19,24,27H,4-8,11,14-17,20-23H2,1-3H3/b12-10+,13-9+,35-26+/t24-,27-/m1/s1.

What are the key properties of [(4R,6E,8S,10E,12Z)-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-chloroacetate?

[(4R,6E,8S,10E,12Z)-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-chloroacetate has a molecular weight of 665.18 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6E,8S,10E,12Z)-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-chloroacetate is sourced from PubChem (CID 56970270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).