[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C60H113O13P — CID 134740521

About [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134740521) has the molecular formula C60H113O13P and a molecular weight of 1073.52 g/mol. Its IUPAC name is [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134740521
• Molecular Formula: C60H113O13P
• Molecular Weight: 1073.52 g/mol
• Exact Mass: 1072.79
• IUPAC Name: [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C60H113O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54(62)72-52(51-71-74(68,69)73-60-58(66)56(64)55(63)57(65)59(60)67)50-70-53(61)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,52,55-60,63-67H,3-32,34,36-40,42,44-51H2,1-2H3,(H,68,69)/b35-33+,43-41+/t52-,55?,56-,57?,58?,59?,60?/m0/s1
• InChIKey: JDOIRELSTRMWDO-UWHSUSOCSA-N
• XLogP: 14.69
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 53
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.52
LogP ≤ 5	14.69
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 [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134740521) is [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is JDOIRELSTRMWDO-UWHSUSOCSA-N. The full InChI is InChI=1S/C60H113O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54(62)72-52(51-71-74(68,69)73-60-58(66)56(64)55(63)57(65)59(60)67)50-70-53(61)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,52,55-60,63-67H,3-32,34,36-40,42,44-51H2,1-2H3,(H,68,69)/b35-33+,43-41+/t52-,55?,56-,57?,58?,59?,60?/m0/s1.

What are the key properties of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 1073.52 g/mol, XLogP of 14.69, 53 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134740521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).