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

C48H93O13P — CID 133033694

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate (PubChem CID 133033694) has the molecular formula C48H93O13P and a molecular weight of 909.23 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate
• PubChem CID: 133033694
• Molecular Formula: C48H93O13P
• Molecular Weight: 909.23 g/mol
• Exact Mass: 908.64
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C48H93O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(50)60-40(38-58-41(49)36-34-32-30-28-26-14-12-10-8-6-4-2)39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55/h40,43-48,51-55H,3-39H2,1-2H3,(H,56,57)
• InChIKey: GQGPXJHBHMKDGA-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	909.23
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-tetradecanoyloxypropan-2-yl] pentacosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate (CID 133033694) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)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-tetradecanoyloxypropan-2-yl] pentacosanoate?

The InChIKey is GQGPXJHBHMKDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(50)60-40(38-58-41(49)36-34-32-30-28-26-14-12-10-8-6-4-2)39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55/h40,43-48,51-55H,3-39H2,1-2H3,(H,56,57).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 909.23 g/mol, XLogP of 10.45, 43 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 133033694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).