[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate

C41H66NO8P — CID 134779546

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate (PubChem CID 134779546) has the molecular formula C41H66NO8P and a molecular weight of 731.95 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate
• PubChem CID: 134779546
• Molecular Formula: C41H66NO8P
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.45
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C41H66NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-24,28,30,39H,3-4,6,8,10,12,14,16,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5+,11-9+,15-13+,18-17+,20-19+,23-22+,24-21+,30-28+
• InChIKey: XRHNRTOWQBJFRY-RXPPAFERSA-N
• XLogP: 10.26
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate (CID 134779546) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate is CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate?

The InChIKey is XRHNRTOWQBJFRY-RXPPAFERSA-N. The full InChI is InChI=1S/C41H66NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-24,28,30,39H,3-4,6,8,10,12,14,16,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5+,11-9+,15-13+,18-17+,20-19+,23-22+,24-21+,30-28+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate has a molecular weight of 731.95 g/mol, XLogP of 10.26, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoate is sourced from PubChem (CID 134779546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).