[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate

C46H87O13P — CID 138191053

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138191053) has the molecular formula C46H87O13P and a molecular weight of 879.16 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138191053
• Molecular Formula: C46H87O13P
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.59
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C46H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(48)58-38(36-56-39(47)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h17-18,38,41-46,49-53H,3-16,19-37H2,1-2H3,(H,54,55)/b18-17-
• InChIKey: JZHFWKLJMNAAKO-ZCXUNETKSA-N
• XLogP: 9.45
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	9.45
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 [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate (CID 138191053) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is JZHFWKLJMNAAKO-ZCXUNETKSA-N. The full InChI is InChI=1S/C46H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(48)58-38(36-56-39(47)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h17-18,38,41-46,49-53H,3-16,19-37H2,1-2H3,(H,54,55)/b18-17-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 879.16 g/mol, XLogP of 9.45, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138191053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).