[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate

C44H70NO8P — CID 134737778

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate (PubChem CID 134737778) has the molecular formula C44H70NO8P and a molecular weight of 772.02 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate
• PubChem CID: 134737778
• Molecular Formula: C44H70NO8P
• Molecular Weight: 772.02 g/mol
• Exact Mass: 771.48
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCCN
• InChI: InChI=1S/C44H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,24,27,29,31,42H,3-4,9,15,19,22-23,25-26,28,30,32-41,45H2,1-2H3,(H,48,49)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,27-24+,31-29+
• InChIKey: IFDXOIYLIBQHST-WFXVFDSESA-N
• XLogP: 11.21
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.02
LogP ≤ 5	11.21
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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate (CID 134737778) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

The InChIKey is IFDXOIYLIBQHST-WFXVFDSESA-N. The full InChI is InChI=1S/C44H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,24,27,29,31,42H,3-4,9,15,19,22-23,25-26,28,30,32-41,45H2,1-2H3,(H,48,49)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,27-24+,31-29+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate has a molecular weight of 772.02 g/mol, XLogP of 11.21, 35 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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoate is sourced from PubChem (CID 134737778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).