[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C49H79O14P — CID 156980840

About [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156980840) has the molecular formula C49H79O14P and a molecular weight of 923.13 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156980840
• Molecular Formula: C49H79O14P
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.52
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C49H79O14P/c1-2-3-4-5-6-7-8-9-10-12-16-19-22-25-28-31-34-37-43(52)62-41(40-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)39-60-42(51)36-33-30-27-24-21-18-15-13-11-14-17-20-23-26-29-32-35-38-50/h6-7,9-11,14-16,18-20,23-25,27-28,41,44-50,53-57H,2-5,8,12-13,17,21-22,26,29-40H2,1H3,(H,58,59)/b7-6-,10-9-,14-11-,18-15-,19-16-,23-20-,27-24-,28-25-/t41-,44?,45-,46+,47-,48-,49?/m1/s1
• InChIKey: ICGLTAWFTIPIDT-ATFASSNCSA-N
• XLogP: 8.03
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	8.03
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 156980840) is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is ICGLTAWFTIPIDT-ATFASSNCSA-N. The full InChI is InChI=1S/C49H79O14P/c1-2-3-4-5-6-7-8-9-10-12-16-19-22-25-28-31-34-37-43(52)62-41(40-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)39-60-42(51)36-33-30-27-24-21-18-15-13-11-14-17-20-23-26-29-32-35-38-50/h6-7,9-11,14-16,18-20,23-25,27-28,41,44-50,53-57H,2-5,8,12-13,17,21-22,26,29-40H2,1H3,(H,58,59)/b7-6-,10-9-,14-11-,18-15-,19-16-,23-20-,27-24-,28-25-/t41-,44?,45-,46+,47-,48-,49?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 923.13 g/mol, XLogP of 8.03, 37 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156980840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).