[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

C41H73O13P — CID 134785586

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 134785586) has the molecular formula C41H73O13P and a molecular weight of 805.00 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• PubChem CID: 134785586
• Molecular Formula: C41H73O13P
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.48
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C41H73O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h11,13,16-17,20,22,33,36-41,44-48H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H,49,50)/b13-11+,17-16+,22-20+/t33-,36?,37-,38?,39?,40?,41?/m1/s1
• InChIKey: ZUOOSGHUBIYXBC-GGBYZELQSA-N
• XLogP: 7.05
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	7.05
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 [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 134785586) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The InChIKey is ZUOOSGHUBIYXBC-GGBYZELQSA-N. The full InChI is InChI=1S/C41H73O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h11,13,16-17,20,22,33,36-41,44-48H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H,49,50)/b13-11+,17-16+,22-20+/t33-,36?,37-,38?,39?,40?,41?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate has a molecular weight of 805.00 g/mol, XLogP of 7.05, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 134785586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).