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

C31H44N2O9 — CID 123889186

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

(4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 123889186) has the molecular formula C31H44N2O9 and a molecular weight of 588.70 g/mol. Its IUPAC name is (4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 123889186
• Molecular Formula: C31H44N2O9
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.30
• IUPAC Name: (4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)CC=C[C@H](O)CC=CC(=NOCC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C31H44N2O9/c1-4-37-21-39-27-18-24-17-25(32-41-20-29(35)33-15-7-6-8-16-33)12-10-14-26(34)13-9-11-23(3)42-31(36)30(24)28(19-27)40-22-38-5-2/h9-10,12-13,18-19,23,26,34H,4-8,11,14-17,20-22H2,1-3H3/t23-,26+/m1/s1
• InChIKey: VNLKSNGZYHRHAH-BVAGGSTKSA-N
• XLogP: 4.17
• TPSA: 125.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	4.17
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 123889186) is (4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

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

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

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

The InChIKey is VNLKSNGZYHRHAH-BVAGGSTKSA-N. The full InChI is InChI=1S/C31H44N2O9/c1-4-37-21-39-27-18-24-17-25(32-41-20-29(35)33-15-7-6-8-16-33)12-10-14-26(34)13-9-11-23(3)42-31(36)30(24)28(19-27)40-22-38-5-2/h9-10,12-13,18-19,23,26,34H,4-8,11,14-17,20-22H2,1-3H3/t23-,26+/m1/s1.

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

(4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 588.70 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8R)-16,18-bis(ethoxymethoxy)-8-hydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 123889186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).