[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate

C36H67O13P — CID 134750634

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate (PubChem CID 134750634) has the molecular formula C36H67O13P and a molecular weight of 738.89 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate
• PubChem CID: 134750634
• Molecular Formula: C36H67O13P
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.43
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C36H67O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-14-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h9,11,28,31-36,39-43H,3-8,10,12-27H2,1-2H3,(H,44,45)/b11-9+/t28-,31?,32-,33?,34?,35?,36?/m1/s1
• InChIKey: MSPBRDPIUVTMOT-LOCGGBDISA-N
• XLogP: 5.55
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	5.55
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-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate (CID 134750634) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)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-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

The InChIKey is MSPBRDPIUVTMOT-LOCGGBDISA-N. The full InChI is InChI=1S/C36H67O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-14-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h9,11,28,31-36,39-43H,3-8,10,12-27H2,1-2H3,(H,44,45)/b11-9+/t28-,31?,32-,33?,34?,35?,36?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate has a molecular weight of 738.89 g/mol, XLogP of 5.55, 30 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-tridecanoyloxypropan-2-yl] (E)-tetradec-9-enoate is sourced from PubChem (CID 134750634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).