[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate

C40H75O13P — CID 134733784

About [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate (PubChem CID 134733784) has the molecular formula C40H75O13P and a molecular weight of 795.00 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate
• PubChem CID: 134733784
• Molecular Formula: C40H75O13P
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.49
• IUPAC Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/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/C40H75O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h16-17,32,35-40,43-47H,3-15,18-31H2,1-2H3,(H,48,49)/b17-16+/t32-,35?,36-,37?,38?,39?,40?/m1/s1
• InChIKey: GUXLJMNNSOYTJS-VLCYHKMBSA-N
• XLogP: 7.11
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	7.11
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)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate (CID 134733784) is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate.

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

The canonical SMILES for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate is CCCCCCCC/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 [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate?

The InChIKey is GUXLJMNNSOYTJS-VLCYHKMBSA-N. The full InChI is InChI=1S/C40H75O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h16-17,32,35-40,43-47H,3-15,18-31H2,1-2H3,(H,48,49)/b17-16+/t32-,35?,36-,37?,38?,39?,40?/m1/s1.

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

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate has a molecular weight of 795.00 g/mol, XLogP of 7.11, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tridecanoyloxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 134733784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).