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

C56H105O13P — CID 138308758

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138308758) has the molecular formula C56H105O13P and a molecular weight of 1017.42 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138308758
• Molecular Formula: C56H105O13P
• Molecular Weight: 1017.42 g/mol
• Exact Mass: 1016.73
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C56H105O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(58)68-48(47-67-70(64,65)69-56-54(62)52(60)51(59)53(61)55(56)63)46-66-49(57)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,48,51-56,59-63H,3-14,16,18-20,22,24-47H2,1-2H3,(H,64,65)/b17-15-,23-21-
• InChIKey: YUIQHOCQIJFQKA-IUFKAHDJSA-N
• XLogP: 13.13
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.42
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138308758) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

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

The InChIKey is YUIQHOCQIJFQKA-IUFKAHDJSA-N. The full InChI is InChI=1S/C56H105O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(58)68-48(47-67-70(64,65)69-56-54(62)52(60)51(59)53(61)55(56)63)46-66-49(57)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,48,51-56,59-63H,3-14,16,18-20,22,24-47H2,1-2H3,(H,64,65)/b17-15-,23-21-.

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 1017.42 g/mol, XLogP of 13.13, 49 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138308758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).