[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

C48H81O10P — CID 138302558

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (PubChem CID 138302558) has the molecular formula C48H81O10P and a molecular weight of 849.14 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• PubChem CID: 138302558
• Molecular Formula: C48H81O10P
• Molecular Weight: 849.14 g/mol
• Exact Mass: 848.56
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,25,45-46,49-50H,3-4,9-10,15-16,20,23-24,26-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-
• InChIKey: YAYKCVAZCCRNTI-IXSLXZFSSA-N
• XLogP: 12.22
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.14
LogP ≤ 5	12.22
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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (CID 138302558) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The InChIKey is YAYKCVAZCCRNTI-IXSLXZFSSA-N. The full InChI is InChI=1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,25,45-46,49-50H,3-4,9-10,15-16,20,23-24,26-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate has a molecular weight of 849.14 g/mol, XLogP of 12.22, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is sourced from PubChem (CID 138302558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).