(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide

C42H57FN3O7P — CID 158525365

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 158525365) has the molecular formula C42H57FN3O7P and a molecular weight of 765.90 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 158525365
• Molecular Formula: C42H57FN3O7P
• Molecular Weight: 765.90 g/mol
• Exact Mass: 765.39
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCP(=O)(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C42H57FN3O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-37(47)44-31-25-33-54(51,53-35-26-22-21-23-27-35)34-30-36-39(49)42(2,43)40(52-36)46-32-29-38(48)45-41(46)50/h4-5,7-8,10-11,13-14,16-17,19-23,26-27,29,32,36,39-40,49H,3,6,9,12,15,18,24-25,28,30-31,33-34H2,1-2H3,(H,44,47)(H,45,48,50)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t36-,39-,40-,42-,54?/m1/s1
• InChIKey: HMSKJPJBCNBRPH-WZSSIKRDSA-N
• XLogP: 8.25
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.90
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide (CID 158525365) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCP(=O)(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is HMSKJPJBCNBRPH-WZSSIKRDSA-N. The full InChI is InChI=1S/C42H57FN3O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-37(47)44-31-25-33-54(51,53-35-26-22-21-23-27-35)34-30-36-39(49)42(2,43)40(52-36)46-32-29-38(48)45-41(46)50/h4-5,7-8,10-11,13-14,16-17,19-23,26-27,29,32,36,39-40,49H,3,6,9,12,15,18,24-25,28,30-31,33-34H2,1-2H3,(H,44,47)(H,45,48,50)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t36-,39-,40-,42-,54?/m1/s1.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 765.90 g/mol, XLogP of 8.25, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 158525365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).