[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C41H77O13P — CID 134764493

About [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 134764493) has the molecular formula C41H77O13P and a molecular weight of 809.03 g/mol. Its IUPAC name is [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 134764493
• Molecular Formula: C41H77O13P
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.51
• IUPAC Name: [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36-41,44-48H,3-12,14,16-32H2,1-2H3,(H,49,50)/b15-13+/t33-,36?,37-,38?,39?,40?,41?/m1/s1
• InChIKey: RNXWIPLNUTUDRT-KIJTZBDBSA-N
• XLogP: 7.50
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	7.50
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 [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 134764493) is [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The InChIKey is RNXWIPLNUTUDRT-KIJTZBDBSA-N. The full InChI is InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36-41,44-48H,3-12,14,16-32H2,1-2H3,(H,49,50)/b15-13+/t33-,36?,37-,38?,39?,40?,41?/m1/s1.

What are the key properties of [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 809.03 g/mol, XLogP of 7.50, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 134764493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).