[(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C52H85O14P — CID 156981208

About [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 156981208) has the molecular formula C52H85O14P and a molecular weight of 965.21 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• PubChem CID: 156981208
• Molecular Formula: C52H85O14P
• Molecular Weight: 965.21 g/mol
• Exact Mass: 964.57
• IUPAC Name: [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C52H85O14P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-46(55)65-44(42-64-67(61,62)66-52-50(59)48(57)47(56)49(58)51(52)60)41-63-45(54)39-36-33-30-27-24-21-19-18-20-23-26-29-32-35-38-43(53)4-2/h9-10,12-13,15-16,19-21,23,27,29-30,32,35,38,43-44,47-53,56-60H,3-8,11,14,17-18,22,24-26,28,31,33-34,36-37,39-42H2,1-2H3,(H,61,62)/b10-9-,13-12-,16-15-,21-19-,23-20-,30-27-,32-29-,38-35+/t43-,44+,47?,48-,49+,50+,51+,52?/m0/s1
• InChIKey: LGUXQRQCJSMYQF-MQJFCIIDSA-N
• XLogP: 9.19
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.21
LogP ≤ 5	9.19
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-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 156981208) is [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)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-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The InChIKey is LGUXQRQCJSMYQF-MQJFCIIDSA-N. The full InChI is InChI=1S/C52H85O14P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-46(55)65-44(42-64-67(61,62)66-52-50(59)48(57)47(56)49(58)51(52)60)41-63-45(54)39-36-33-30-27-24-21-19-18-20-23-26-29-32-35-38-43(53)4-2/h9-10,12-13,15-16,19-21,23,27,29-30,32,35,38,43-44,47-53,56-60H,3-8,11,14,17-18,22,24-26,28,31,33-34,36-37,39-42H2,1-2H3,(H,61,62)/b10-9-,13-12-,16-15-,21-19-,23-20-,30-27-,32-29-,38-35+/t43-,44+,47?,48-,49+,50+,51+,52?/m0/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

[(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 965.21 g/mol, XLogP of 9.19, 39 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 156981208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).