[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

C49H78O17P2 — CID 156983475

About [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 156983475) has the molecular formula C49H78O17P2 and a molecular weight of 1001.09 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 156983475
• Molecular Formula: C49H78O17P2
• Molecular Weight: 1001.09 g/mol
• Exact Mass: 1000.47
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
• InChI: InChI=1S/C49H78O17P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-43(52)64-41(39-63-68(60,61)66-49-46(55)44(53)45(54)48(47(49)56)65-67(57,58)59)38-62-42(51)37-33-35-40(50)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-23,27,29,31,34,41,44-49,53-56H,3-4,6,8-10,15-16,19,24-26,28,30,32-33,35-39H2,1-2H3,(H,60,61)(H2,57,58,59)/b7-5-,13-11-,14-12-,18-17-,22-20-,23-21-,29-27-,34-31+/t41-,44?,45?,46?,47?,48-,49+/m1/s1
• InChIKey: ITQXNWRLYDNWAC-RVBPLNQBSA-N
• XLogP: 8.35
• TPSA: 273.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.09
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 156983475) is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O.

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The InChIKey is ITQXNWRLYDNWAC-RVBPLNQBSA-N. The full InChI is InChI=1S/C49H78O17P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-43(52)64-41(39-63-68(60,61)66-49-46(55)44(53)45(54)48(47(49)56)65-67(57,58)59)38-62-42(51)37-33-35-40(50)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-23,27,29,31,34,41,44-49,53-56H,3-4,6,8-10,15-16,19,24-26,28,30,32-33,35-39H2,1-2H3,(H,60,61)(H2,57,58,59)/b7-5-,13-11-,14-12-,18-17-,22-20-,23-21-,29-27-,34-31+/t41-,44?,45?,46?,47?,48-,49+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 1001.09 g/mol, XLogP of 8.35, 38 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156983475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).