[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C52H93O12P — CID 165209301

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165209301) has the molecular formula C52H93O12P and a molecular weight of 941.28 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165209301
• Molecular Formula: C52H93O12P
• Molecular Weight: 941.28 g/mol
• Exact Mass: 940.64
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C52H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(53)63-45(44-62-65(59,60)64-52-50(57)48(55)47(54)49(56)51(52)58)43-61-42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14-17,20-22,24-26,45,47-52,54-58H,3-13,18-19,23,27-44H2,1-2H3,(H,59,60)/b16-14-,17-15-,22-21-,25-24-,26-20-
• InChIKey: FKAXAPVVYUADMA-ZSDUGZOWSA-N
• XLogP: 11.37
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.28
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165209301) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is FKAXAPVVYUADMA-ZSDUGZOWSA-N. The full InChI is InChI=1S/C52H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(53)63-45(44-62-65(59,60)64-52-50(57)48(55)47(54)49(56)51(52)58)43-61-42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14-17,20-22,24-26,45,47-52,54-58H,3-13,18-19,23,27-44H2,1-2H3,(H,59,60)/b16-14-,17-15-,22-21-,25-24-,26-20-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 941.28 g/mol, XLogP of 11.37, 43 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165209301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).