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

C41H81O12P — CID 165285204

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate (PubChem CID 165285204) has the molecular formula C41H81O12P and a molecular weight of 797.06 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
• PubChem CID: 165285204
• Molecular Formula: C41H81O12P
• Molecular Weight: 797.06 g/mol
• Exact Mass: 796.55
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C41H81O12P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(42)52-34(32-50-31-29-27-25-23-21-16-14-12-10-8-6-4-2)33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47/h34,36-41,43-47H,3-33H2,1-2H3,(H,48,49)
• InChIKey: QZJMYCZGLMHRGJ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	797.06
LogP ≤ 5	8.20
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-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate (CID 165285204) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)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-tetradecoxypropan-2-yl] octadecanoate?

The InChIKey is QZJMYCZGLMHRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81O12P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(42)52-34(32-50-31-29-27-25-23-21-16-14-12-10-8-6-4-2)33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47/h34,36-41,43-47H,3-33H2,1-2H3,(H,48,49).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate has a molecular weight of 797.06 g/mol, XLogP of 8.20, 37 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate is sourced from PubChem (CID 165285204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).