[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate

C39H71O13P — CID 134748668

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate (PubChem CID 134748668) has the molecular formula C39H71O13P and a molecular weight of 778.96 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate
• PubChem CID: 134748668
• Molecular Formula: C39H71O13P
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.46
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C39H71O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h9,11,15-16,31,34-39,42-46H,3-8,10,12-14,17-30H2,1-2H3,(H,47,48)/b11-9+,16-15+/t31-,34?,35-,36?,37?,38?,39?/m0/s1
• InChIKey: LZSASIMPPUOWRV-MEERXBONSA-N
• XLogP: 6.50
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	6.50
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-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate (CID 134748668) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

The InChIKey is LZSASIMPPUOWRV-MEERXBONSA-N. The full InChI is InChI=1S/C39H71O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h9,11,15-16,31,34-39,42-46H,3-8,10,12-14,17-30H2,1-2H3,(H,47,48)/b11-9+,16-15+/t31-,34?,35-,36?,37?,38?,39?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate has a molecular weight of 778.96 g/mol, XLogP of 6.50, 32 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-tridecanoyloxypropyl] (9E,12E)-heptadeca-9,12-dienoate is sourced from PubChem (CID 134748668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).