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

C51H95O13P — CID 138225634

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138225634) has the molecular formula C51H95O13P and a molecular weight of 947.28 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138225634
• Molecular Formula: C51H95O13P
• Molecular Weight: 947.28 g/mol
• Exact Mass: 946.65
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C51H95O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h15,17,20-21,43,46-51,54-58H,3-14,16,18-19,22-42H2,1-2H3,(H,59,60)/b17-15-,21-20-
• InChIKey: ODAYJEMQMQJPSD-VQTQWEQBSA-N
• XLogP: 11.18
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	947.28
LogP ≤ 5	11.18
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-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138225634) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-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-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

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

The InChIKey is ODAYJEMQMQJPSD-VQTQWEQBSA-N. The full InChI is InChI=1S/C51H95O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h15,17,20-21,43,46-51,54-58H,3-14,16,18-19,22-42H2,1-2H3,(H,59,60)/b17-15-,21-20-.

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 947.28 g/mol, XLogP of 11.18, 44 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-octadecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138225634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).