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

C46H91O12P — CID 165317777

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate (PubChem CID 165317777) has the molecular formula C46H91O12P and a molecular weight of 867.20 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate
• PubChem CID: 165317777
• Molecular Formula: C46H91O12P
• Molecular Weight: 867.20 g/mol
• Exact Mass: 866.62
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C46H91O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(47)57-39(37-55-36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52/h39,41-46,48-52H,3-38H2,1-2H3,(H,53,54)
• InChIKey: WSIIJJAUEMZEKS-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.20
LogP ≤ 5	10.15
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] tricosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate (CID 165317777) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=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] tricosanoate?

The InChIKey is WSIIJJAUEMZEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(47)57-39(37-55-36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52/h39,41-46,48-52H,3-38H2,1-2H3,(H,53,54).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate has a molecular weight of 867.20 g/mol, XLogP of 10.15, 42 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] tricosanoate is sourced from PubChem (CID 165317777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).