[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate

C45H75O14P — CID 138317111

About [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate (PubChem CID 138317111) has the molecular formula C45H75O14P and a molecular weight of 871.05 g/mol. Its IUPAC name is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate
• PubChem CID: 138317111
• Molecular Formula: C45H75O14P
• Molecular Weight: 871.05 g/mol
• Exact Mass: 870.49
• IUPAC Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C=C\C=C\C1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C45H75O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-30-37-36(58-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,22,24,26,29,35-37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21,23,25,27-28,30-34H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,24-22+,29-26+
• InChIKey: ZUGDUEUASICFEW-BXUVIXESSA-N
• XLogP: 7.15
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	871.05
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

The IUPAC name of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate (CID 138317111) is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate.

What is the SMILES notation for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

The canonical SMILES for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate is CC/C=C\C/C=C\C/C=C\C=C\C=C\C1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

The InChIKey is ZUGDUEUASICFEW-BXUVIXESSA-N. The full InChI is InChI=1S/C45H75O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(46)55-33-35(34-56-60(53,54)59-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)32-28-30-37-36(58-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,22,24,26,29,35-37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21,23,25,27-28,30-34H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,24-22+,29-26+.

What are the key properties of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate has a molecular weight of 871.05 g/mol, XLogP of 7.15, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate is sourced from PubChem (CID 138317111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).