[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate

C47H87O8P — CID 138141072

About [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate (PubChem CID 138141072) has the molecular formula C47H87O8P and a molecular weight of 811.18 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate
• PubChem CID: 138141072
• Molecular Formula: C47H87O8P
• Molecular Weight: 811.18 g/mol
• Exact Mass: 810.61
• IUPAC Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C47H87O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52-3)55-47(49)42-40-38-36-34-32-29-17-15-13-11-9-7-5-2/h7,9,13,15,29,32,45H,4-6,8,10-12,14,16-28,30-31,33-44H2,1-3H3,(H,50,51)/b9-7-,15-13-,32-29-
• InChIKey: DAKSUQFMKISLFT-FYXWDNOCSA-N
• XLogP: 14.79
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.18
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate?

The IUPAC name of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate (CID 138141072) is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate?

The canonical SMILES for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate?

The InChIKey is DAKSUQFMKISLFT-FYXWDNOCSA-N. The full InChI is InChI=1S/C47H87O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52-3)55-47(49)42-40-38-36-34-32-29-17-15-13-11-9-7-5-2/h7,9,13,15,29,32,45H,4-6,8,10-12,14,16-28,30-31,33-44H2,1-3H3,(H,50,51)/b9-7-,15-13-,32-29-.

What are the key properties of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate?

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate has a molecular weight of 811.18 g/mol, XLogP of 14.79, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] heptacosanoate is sourced from PubChem (CID 138141072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).