(4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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

C34H51N3O9 — CID 123776518

About (4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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 123776518) has the molecular formula C34H51N3O9 and a molecular weight of 645.79 g/mol. Its IUPAC name is (4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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: 123776518
• Molecular Formula: C34H51N3O9
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.36
• IUPAC Name: (4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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=CC(OCCCN)CC=CC(=NOCC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C34H51N3O9/c1-4-40-24-43-30-21-27-20-28(36-45-23-32(38)37-17-7-6-8-18-37)13-10-15-29(42-19-11-16-35)14-9-12-26(3)46-34(39)33(27)31(22-30)44-25-41-5-2/h9-10,13-14,21-22,26,29H,4-8,11-12,15-20,23-25,35H2,1-3H3/t26-,29?/m1/s1
• InChIKey: AXMVCHUSSDDRIP-QZWVJJBASA-N
• XLogP: 4.55
• TPSA: 140.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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 123776518) is (4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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=CC(OCCCN)CC=CC(=NOCC(=O)N1CCCCC1)C2.

What is the InChIKey of (4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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 AXMVCHUSSDDRIP-QZWVJJBASA-N. The full InChI is InChI=1S/C34H51N3O9/c1-4-40-24-43-30-21-27-20-28(36-45-23-32(38)37-17-7-6-8-18-37)13-10-15-29(42-19-11-16-35)14-9-12-26(3)46-34(39)33(27)31(22-30)44-25-41-5-2/h9-10,13-14,21-22,26,29H,4-8,11-12,15-20,23-25,35H2,1-3H3/t26-,29?/m1/s1.

What are the key properties of (4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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 645.79 g/mol, XLogP of 4.55, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-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 123776518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).