[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate

C55H107O13P — CID 138209953

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate (PubChem CID 138209953) has the molecular formula C55H107O13P and a molecular weight of 1007.42 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate
• PubChem CID: 138209953
• Molecular Formula: C55H107O13P
• Molecular Weight: 1007.42 g/mol
• Exact Mass: 1006.74
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C55H107O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(57)67-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)45-65-48(56)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h47,50-55,58-62H,3-46H2,1-2H3,(H,63,64)
• InChIKey: MGGVUXUXEQTARY-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 50
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.42
LogP ≤ 5	13.19
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate (CID 138209953) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)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-nonadecanoyloxypropan-2-yl] heptacosanoate?

The InChIKey is MGGVUXUXEQTARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H107O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(57)67-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)45-65-48(56)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h47,50-55,58-62H,3-46H2,1-2H3,(H,63,64).

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate has a molecular weight of 1007.42 g/mol, XLogP of 13.19, 50 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-nonadecanoyloxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 138209953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).