[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate

C47H87O13P — CID 75960658

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate (PubChem CID 75960658) has the molecular formula C47H87O13P and a molecular weight of 891.17 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate
• PubChem CID: 75960658
• Molecular Formula: C47H87O13P
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.59
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42-47,50-54H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,55,56)
• InChIKey: QCAZKMDOOBRWLU-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	9.62
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': 'isolated_alkene', '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-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate (CID 75960658) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate?

The InChIKey is QCAZKMDOOBRWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42-47,50-54H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,55,56).

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate has a molecular weight of 891.17 g/mol, XLogP of 9.62, 40 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-octadeca-9,12-dienoyloxypropan-2-yl] icosanoate is sourced from PubChem (CID 75960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).