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

C48H95O12P — CID 165229371

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

[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate (PubChem CID 165229371) has the molecular formula C48H95O12P and a molecular weight of 895.25 g/mol. Its IUPAC name is [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate.

Molecular Properties

• Compound Name: [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate
• PubChem CID: 165229371
• Molecular Formula: C48H95O12P
• Molecular Weight: 895.25 g/mol
• Exact Mass: 894.66
• IUPAC Name: [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C48H95O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-57-39-41(59-42(49)37-35-33-31-29-14-12-10-8-6-4-2)40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54/h41,43-48,50-54H,3-40H2,1-2H3,(H,55,56)
• InChIKey: ILUZNSWGJQABQU-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	895.25
LogP ≤ 5	10.93
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-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate?

The IUPAC name of [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate (CID 165229371) is [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate.

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

The canonical SMILES for [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate?

The InChIKey is ILUZNSWGJQABQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-57-39-41(59-42(49)37-35-33-31-29-14-12-10-8-6-4-2)40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54/h41,43-48,50-54H,3-40H2,1-2H3,(H,55,56).

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

[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate has a molecular weight of 895.25 g/mol, XLogP of 10.93, 44 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate is sourced from PubChem (CID 165229371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).