[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C49H85O14P — CID 156981096

About [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156981096) has the molecular formula C49H85O14P and a molecular weight of 929.18 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 156981096
• Molecular Formula: C49H85O14P
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.57
• IUPAC Name: [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C49H85O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-33-37-43(52)62-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)38-60-42(51)36-32-28-25-23-20-21-24-27-31-35-40(50)34-30-6-4-2/h9-10,12-13,24,27,31,35,41,44-49,53-57H,3-8,11,14-23,25-26,28-30,32-34,36-39H2,1-2H3,(H,58,59)/b10-9-,13-12-,27-24-,35-31+/t41-,44?,45-,46+,47-,48-,49?/m1/s1
• InChIKey: CIECNFVAXXHEOT-YBWXNPDLSA-N
• XLogP: 9.13
• TPSA: 226.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.18
LogP ≤ 5	9.13
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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 156981096) is [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is CIECNFVAXXHEOT-YBWXNPDLSA-N. The full InChI is InChI=1S/C49H85O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-33-37-43(52)62-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)38-60-42(51)36-32-28-25-23-20-21-24-27-31-35-40(50)34-30-6-4-2/h9-10,12-13,24,27,31,35,41,44-49,53-57H,3-8,11,14-23,25-26,28-30,32-34,36-39H2,1-2H3,(H,58,59)/b10-9-,13-12-,27-24-,35-31+/t41-,44?,45-,46+,47-,48-,49?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 929.18 g/mol, XLogP of 9.13, 40 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156981096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).