[1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate

C45H77O14P — CID 134732145

About [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate

[1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate (PubChem CID 134732145) has the molecular formula C45H77O14P and a molecular weight of 873.07 g/mol. Its IUPAC name is [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate
• PubChem CID: 134732145
• Molecular Formula: C45H77O14P
• Molecular Weight: 873.07 g/mol
• Exact Mass: 872.51
• IUPAC Name: [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C45H77O14P/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-24-27-31-36(46)30-26-22-20-18-14-12-10-8-6-4-2/h6,8,12,14,20,22,24,26-27,30,36-37,40-46,49-53H,3-5,7,9-11,13,15-19,21,23,25,28-29,31-35H2,1-2H3,(H,54,55)/b8-6-,14-12-,22-20-,27-24-,30-26+
• InChIKey: GEXOHNPNSDXCCI-VNGMVFGLSA-N
• XLogP: 7.14
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	873.07
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate?

The IUPAC name of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate (CID 134732145) is [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate.

What is the SMILES notation for [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate?

The canonical SMILES for [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate?

The InChIKey is GEXOHNPNSDXCCI-VNGMVFGLSA-N. The full InChI is InChI=1S/C45H77O14P/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-24-27-31-36(46)30-26-22-20-18-14-12-10-8-6-4-2/h6,8,12,14,20,22,24,26-27,30,36-37,40-46,49-53H,3-5,7,9-11,13,15-19,21,23,25,28-29,31-35H2,1-2H3,(H,54,55)/b8-6-,14-12-,22-20-,27-24-,30-26+.

What are the key properties of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate?

[1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate has a molecular weight of 873.07 g/mol, XLogP of 7.14, 35 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoate is sourced from PubChem (CID 134732145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).