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

C42H83O12P — CID 165202295

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

[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate (PubChem CID 165202295) has the molecular formula C42H83O12P and a molecular weight of 811.09 g/mol. Its IUPAC name is [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
• PubChem CID: 165202295
• Molecular Formula: C42H83O12P
• Molecular Weight: 811.09 g/mol
• Exact Mass: 810.56
• IUPAC Name: [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C42H83O12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-51-33-35(53-36(43)31-29-27-25-23-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h35,37-42,44-48H,3-34H2,1-2H3,(H,49,50)
• InChIKey: DHSQUHCHQZHSON-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.09
LogP ≤ 5	8.59
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-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

The IUPAC name of [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate (CID 165202295) is [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate.

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

The canonical SMILES for [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate is CCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC.

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

The InChIKey is DHSQUHCHQZHSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83O12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-51-33-35(53-36(43)31-29-27-25-23-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h35,37-42,44-48H,3-34H2,1-2H3,(H,49,50).

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

[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate has a molecular weight of 811.09 g/mol, XLogP of 8.59, 38 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate is sourced from PubChem (CID 165202295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).