[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate

C64H124NO8P — CID 164505105

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate (PubChem CID 164505105) has the molecular formula C64H124NO8P and a molecular weight of 1066.67 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate
• PubChem CID: 164505105
• Molecular Formula: C64H124NO8P
• Molecular Weight: 1066.67 g/mol
• Exact Mass: 1065.91
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C64H124NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-63(66)70-60-62(61-72-74(68,69)71-59-58-65)73-64(67)57-55-53-51-49-47-45-43-41-39-37-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,62H,3-15,17,19-21,23,25-61,65H2,1-2H3,(H,68,69)/b18-16-,24-22-
• InChIKey: ZPISLQYDQJVBOH-MYSACRKYSA-N
• XLogP: 20.58
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 62
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.67
LogP ≤ 5	20.58
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate (CID 164505105) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate?

The InChIKey is ZPISLQYDQJVBOH-MYSACRKYSA-N. The full InChI is InChI=1S/C64H124NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-63(66)70-60-62(61-72-74(68,69)71-59-58-65)73-64(67)57-55-53-51-49-47-45-43-41-39-37-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,62H,3-15,17,19-21,23,25-61,65H2,1-2H3,(H,68,69)/b18-16-,24-22-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate has a molecular weight of 1066.67 g/mol, XLogP of 20.58, 62 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-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate is sourced from PubChem (CID 164505105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).