[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

C40H73O13P — CID 134740930

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134740930) has the molecular formula C40H73O13P and a molecular weight of 792.98 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134740930
• Molecular Formula: C40H73O13P
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.48
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C40H73O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-33(41)50-30-32(52-34(42)29-27-25-22-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h18-19,21,23,32,35-40,43-47H,3-17,20,22,24-31H2,1-2H3,(H,48,49)/b19-18+,23-21+/t32-,35?,36-,37?,38?,39?,40?/m0/s1
• InChIKey: JHEBWNPMSDIHMB-TWIDMVPHSA-N
• XLogP: 6.89
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	6.89
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)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134740930) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is JHEBWNPMSDIHMB-TWIDMVPHSA-N. The full InChI is InChI=1S/C40H73O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-33(41)50-30-32(52-34(42)29-27-25-22-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h18-19,21,23,32,35-40,43-47H,3-17,20,22,24-31H2,1-2H3,(H,48,49)/b19-18+,23-21+/t32-,35?,36-,37?,38?,39?,40?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 792.98 g/mol, XLogP of 6.89, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134740930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).