[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate

C57H109O12P — CID 165244774

About [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate

[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate (PubChem CID 165244774) has the molecular formula C57H109O12P and a molecular weight of 1017.46 g/mol. Its IUPAC name is [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 165244774
• Molecular Formula: C57H109O12P
• Molecular Weight: 1017.46 g/mol
• Exact Mass: 1016.77
• IUPAC Name: [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H109O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-51(58)68-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)48-66-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,50,52-57,59-63H,3-11,13,15-17,19,21-49H2,1-2H3,(H,64,65)/b14-12-,20-18-
• InChIKey: KUPBJWXTLPACFJ-MLWYYCKJSA-N
• XLogP: 13.99
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 51
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.46
LogP ≤ 5	13.99
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-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate (CID 165244774) is [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

The InChIKey is KUPBJWXTLPACFJ-MLWYYCKJSA-N. The full InChI is InChI=1S/C57H109O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-51(58)68-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)48-66-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,50,52-57,59-63H,3-11,13,15-17,19,21-49H2,1-2H3,(H,64,65)/b14-12-,20-18-.

What are the key properties of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate has a molecular weight of 1017.46 g/mol, XLogP of 13.99, 51 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 165244774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).