[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

C47H84O13P- — CID 59423096

About [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate (PubChem CID 59423096) has the molecular formula C47H84O13P- and a molecular weight of 888.15 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
• PubChem CID: 59423096
• Molecular Formula: C47H84O13P-
• Molecular Weight: 888.15 g/mol
• Exact Mass: 887.57
• IUPAC Name: [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C47H85O13P/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/h11,13,17,19,22,24,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-
• InChIKey: ZUGLBBVIAIBIKG-PXASKIPJSA-M
• XLogP: 8.76
• TPSA: 212.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.15
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?

The IUPAC name of [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate (CID 59423096) is [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate.

What is the SMILES notation for [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?

The canonical SMILES for [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?

The InChIKey is ZUGLBBVIAIBIKG-PXASKIPJSA-M. The full InChI is InChI=1S/C47H85O13P/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/h11,13,17,19,22,24,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-.

What are the key properties of [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?

[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate has a molecular weight of 888.15 g/mol, XLogP of 8.76, 39 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate is sourced from PubChem (CID 59423096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).