16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione

C29H40FNO6 — CID 151871802

About 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione

16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 151871802) has the molecular formula C29H40FNO6 and a molecular weight of 517.64 g/mol. Its IUPAC name is 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 151871802
• Molecular Formula: C29H40FNO6
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.28
• IUPAC Name: 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC1=CCC(C(F)=Cc2ccccn2)OC(=O)CC(O)C(C)(C)C(=O)C(CC2CO2)C(O)C(C)CCC1
• InChI: InChI=1S/C29H40FNO6/c1-18-8-7-9-19(2)27(34)22(15-21-17-36-21)28(35)29(3,4)25(32)16-26(33)37-24(12-11-18)23(30)14-20-10-5-6-13-31-20/h5-6,10-11,13-14,19,21-22,24-25,27,32,34H,7-9,12,15-17H2,1-4H3
• InChIKey: SMVQOQLVIWDHRW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 151871802) is 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CCC(C(F)=Cc2ccccn2)OC(=O)CC(O)C(C)(C)C(=O)C(CC2CO2)C(O)C(C)CCC1.

What is the InChIKey of 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is SMVQOQLVIWDHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FNO6/c1-18-8-7-9-19(2)27(34)22(15-21-17-36-21)28(35)29(3,4)25(32)16-26(33)37-24(12-11-18)23(30)14-20-10-5-6-13-31-20/h5-6,10-11,13-14,19,21-22,24-25,27,32,34H,7-9,12,15-17H2,1-4H3.

What are the key properties of 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 517.64 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 151871802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).