[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C45H73O14P — CID 156979636

About [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 156979636) has the molecular formula C45H73O14P and a molecular weight of 869.04 g/mol. Its IUPAC name is [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 156979636
• Molecular Formula: C45H73O14P
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.47
• IUPAC Name: [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C45H73O14P/c1-3-5-7-8-9-10-11-12-15-18-21-24-28-32-38(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)33-29-25-22-19-16-13-14-17-20-23-27-31-36(46)30-26-6-4-2/h7-8,10-11,13-14,19-20,22-23,27,31,37,40-45,49-53H,3-6,9,12,15-18,21,24-26,28-30,32-35H2,1-2H3,(H,54,55)/b8-7-,11-10-,14-13-,22-19-,23-20-,31-27+/t37-,40?,41-,42+,43-,44-,45?/m1/s1
• InChIKey: YLCLULIWNWHSFO-NYEVWOLISA-N
• XLogP: 7.12
• TPSA: 226.58 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	869.04
LogP ≤ 5	7.12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 156979636) is [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is YLCLULIWNWHSFO-NYEVWOLISA-N. The full InChI is InChI=1S/C45H73O14P/c1-3-5-7-8-9-10-11-12-15-18-21-24-28-32-38(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)33-29-25-22-19-16-13-14-17-20-23-27-31-36(46)30-26-6-4-2/h7-8,10-11,13-14,19-20,22-23,27,31,37,40-45,49-53H,3-6,9,12,15-18,21,24-26,28-30,32-35H2,1-2H3,(H,54,55)/b8-7-,11-10-,14-13-,22-19-,23-20-,31-27+/t37-,40?,41-,42+,43-,44-,45?/m1/s1.

What are the key properties of [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 869.04 g/mol, XLogP of 7.12, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156979636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).