(6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C33H49NO6 — CID 172918527

About (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 172918527) has the molecular formula C33H49NO6 and a molecular weight of 555.76 g/mol. Its IUPAC name is (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 172918527
• Molecular Formula: C33H49NO6
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.36
• IUPAC Name: (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: CCCCCCCCC(=O)CO/N=C1\C=C\CC/C=C/CC(CCC)OC(=O)c2c(cc(OCC)cc2OC)C1
• InChI: InChI=1S/C33H49NO6/c1-5-8-9-10-13-16-20-28(35)25-39-34-27-19-15-12-11-14-17-21-29(18-6-2)40-33(36)32-26(22-27)23-30(38-7-3)24-31(32)37-4/h14-15,17,19,23-24,29H,5-13,16,18,20-22,25H2,1-4H3/b17-14+,19-15+,34-27+
• InChIKey: BXMDFCOEVQQEDQ-OWCGZGTGSA-N
• XLogP: 7.95
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 172918527) is (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is CCCCCCCCC(=O)CO/N=C1\C=C\CC/C=C/CC(CCC)OC(=O)c2c(cc(OCC)cc2OC)C1.

What is the InChIKey of (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is BXMDFCOEVQQEDQ-OWCGZGTGSA-N. The full InChI is InChI=1S/C33H49NO6/c1-5-8-9-10-13-16-20-28(35)25-39-34-27-19-15-12-11-14-17-21-29(18-6-2)40-33(36)32-26(22-27)23-30(38-7-3)24-31(32)37-4/h14-15,17,19,23-24,29H,5-13,16,18,20-22,25H2,1-4H3/b17-14+,19-15+,34-27+.

What are the key properties of (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 555.76 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-16-ethoxy-18-methoxy-12-(2-oxodecoxyimino)-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 172918527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).