[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate

C48H91O10P — CID 138191149

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate (PubChem CID 138191149) has the molecular formula C48H91O10P and a molecular weight of 859.22 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate
• PubChem CID: 138191149
• Molecular Formula: C48H91O10P
• Molecular Weight: 859.22 g/mol
• Exact Mass: 858.63
• IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h10,12,16,18,45-46,49-50H,3-9,11,13-15,17,19-44H2,1-2H3,(H,53,54)/b12-10-,18-16-
• InChIKey: JZOODJULQXBKJC-XOMYGGGSSA-N
• XLogP: 13.34
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.22
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate?

The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate (CID 138191149) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate.

What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate?

The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate?

The InChIKey is JZOODJULQXBKJC-XOMYGGGSSA-N. The full InChI is InChI=1S/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h10,12,16,18,45-46,49-50H,3-9,11,13-15,17,19-44H2,1-2H3,(H,53,54)/b12-10-,18-16-.

What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate?

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate has a molecular weight of 859.22 g/mol, XLogP of 13.34, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 138191149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).