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

C45H89O12P — CID 165212689

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate (PubChem CID 165212689) has the molecular formula C45H89O12P and a molecular weight of 853.17 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
• PubChem CID: 165212689
• Molecular Formula: C45H89O12P
• Molecular Weight: 853.17 g/mol
• Exact Mass: 852.61
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C45H89O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h38,40-45,47-51H,3-37H2,1-2H3,(H,52,53)
• InChIKey: FXIALHORTTWGQN-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.17
LogP ≤ 5	9.76
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-pentadecoxypropan-2-yl] henicosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate (CID 165212689) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)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-pentadecoxypropan-2-yl] henicosanoate?

The InChIKey is FXIALHORTTWGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h38,40-45,47-51H,3-37H2,1-2H3,(H,52,53).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate has a molecular weight of 853.17 g/mol, XLogP of 9.76, 41 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-pentadecoxypropan-2-yl] henicosanoate is sourced from PubChem (CID 165212689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).