[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

C49H79O14P — CID 156980795

About [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 156980795) has the molecular formula C49H79O14P and a molecular weight of 923.13 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• PubChem CID: 156980795
• Molecular Formula: C49H79O14P
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.52
• IUPAC Name: [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C49H79O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-33-29-25-22-21-23-27-31-35-40(50)34-30-26-10-8-6-4-2/h6,8,11-12,14-15,17-18,22-23,25-27,30-31,35,40-41,44-50,53-57H,3-5,7,9-10,13,16,19-21,24,28-29,32-34,36-39H2,1-2H3,(H,58,59)/b8-6-,12-11-,15-14-,18-17-,25-22-,27-23-,30-26-,35-31+/t40?,41-,44?,45-,46+,47-,48-,49?/m1/s1
• InChIKey: AFUDHBXLDUGCGZ-GNKXGJEQSA-N
• XLogP: 8.02
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	8.02
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 [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (CID 156980795) is [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\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,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The InChIKey is AFUDHBXLDUGCGZ-GNKXGJEQSA-N. The full InChI is InChI=1S/C49H79O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-33-29-25-22-21-23-27-31-35-40(50)34-30-26-10-8-6-4-2/h6,8,11-12,14-15,17-18,22-23,25-27,30-31,35,40-41,44-50,53-57H,3-5,7,9-10,13,16,19-21,24,28-29,32-34,36-39H2,1-2H3,(H,58,59)/b8-6-,12-11-,15-14-,18-17-,25-22-,27-23-,30-26-,35-31+/t40?,41-,44?,45-,46+,47-,48-,49?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 923.13 g/mol, XLogP of 8.02, 36 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 156980795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).