[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate

C57H109O12P — CID 165294095

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate (PubChem CID 165294095) has the molecular formula C57H109O12P and a molecular weight of 1017.46 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate
• PubChem CID: 165294095
• Molecular Formula: C57H109O12P
• Molecular Weight: 1017.46 g/mol
• Exact Mass: 1016.77
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H109O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-66-48-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)68-51(58)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,50,52-57,59-63H,3-14,16,18-20,22,24-49H2,1-2H3,(H,64,65)/b17-15-,23-21-
• InChIKey: SIDWJLBJHNIRHY-IUFKAHDJSA-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-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate (CID 165294095) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is SIDWJLBJHNIRHY-IUFKAHDJSA-N. The full InChI is InChI=1S/C57H109O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-66-48-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)68-51(58)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,50,52-57,59-63H,3-14,16,18-20,22,24-49H2,1-2H3,(H,64,65)/b17-15-,23-21-.

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate 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-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetracosanoate is sourced from PubChem (CID 165294095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).