(5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one

C24H30N2O5 — CID 121367050

About (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one

(5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one (PubChem CID 121367050) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one
• PubChem CID: 121367050
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one
• SMILES: Cc1cc(O)cc2c1C(=O)OC/C=C/CC/C=C/C(=N/OCC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C24H30N2O5/c1-18-14-21(27)16-19-15-20(25-31-17-22(28)26-11-7-5-8-12-26)10-6-3-2-4-9-13-30-24(29)23(18)19/h4,6,9-10,14,16,27H,2-3,5,7-8,11-13,15,17H2,1H3/b9-4+,10-6+,25-20-
• InChIKey: IYOHLEJNMDSHLK-SKHAAQJFSA-N
• XLogP: 3.69
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

The IUPAC name of (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one (CID 121367050) is (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one.

What is the SMILES notation for (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

The canonical SMILES for (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one is Cc1cc(O)cc2c1C(=O)OC/C=C/CC/C=C/C(=N/OCC(=O)N1CCCCC1)C2.

What is the InChIKey of (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

The InChIKey is IYOHLEJNMDSHLK-SKHAAQJFSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-18-14-21(27)16-19-15-20(25-31-17-22(28)26-11-7-5-8-12-26)10-6-3-2-4-9-13-30-24(29)23(18)19/h4,6,9-10,14,16,27H,2-3,5,7-8,11-13,15,17H2,1H3/b9-4+,10-6+,25-20-.

What are the key properties of (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one?

(5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one has a molecular weight of 426.51 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one is sourced from PubChem (CID 121367050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).