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

C33H65O12P — CID 165312943

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate (PubChem CID 165312943) has the molecular formula C33H65O12P and a molecular weight of 684.84 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate
• PubChem CID: 165312943
• Molecular Formula: C33H65O12P
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.42
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C33H65O12P/c1-3-5-7-9-11-13-14-16-18-20-22-27(34)44-26(24-42-23-21-19-17-15-12-10-8-6-4-2)25-43-46(40,41)45-33-31(38)29(36)28(35)30(37)32(33)39/h26,28-33,35-39H,3-25H2,1-2H3,(H,40,41)
• InChIKey: VZACIRHGXFIAMM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	5.08
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-undecoxypropan-2-yl] tridecanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate (CID 165312943) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)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-undecoxypropan-2-yl] tridecanoate?

The InChIKey is VZACIRHGXFIAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65O12P/c1-3-5-7-9-11-13-14-16-18-20-22-27(34)44-26(24-42-23-21-19-17-15-12-10-8-6-4-2)25-43-46(40,41)45-33-31(38)29(36)28(35)30(37)32(33)39/h26,28-33,35-39H,3-25H2,1-2H3,(H,40,41).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-undecoxypropan-2-yl] tridecanoate has a molecular weight of 684.84 g/mol, XLogP of 5.08, 29 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-undecoxypropan-2-yl] tridecanoate is sourced from PubChem (CID 165312943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).