[1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C47H93O12P — CID 165315575

About [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 165315575) has the molecular formula C47H93O12P and a molecular weight of 881.22 g/mol. Its IUPAC name is [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 165315575
• Molecular Formula: C47H93O12P
• Molecular Weight: 881.22 g/mol
• Exact Mass: 880.64
• IUPAC Name: [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H93O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h40,42-47,49-53H,3-39H2,1-2H3,(H,54,55)
• InChIKey: WJJVAUCSQGAPDZ-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	881.22
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 165315575) is [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The InChIKey is WJJVAUCSQGAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h40,42-47,49-53H,3-39H2,1-2H3,(H,54,55).

What are the key properties of [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

[1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 881.22 g/mol, XLogP of 10.54, 43 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 165315575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).