[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C52H87O16P — CID 156981187

About [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 156981187) has the molecular formula C52H87O16P and a molecular weight of 999.23 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• PubChem CID: 156981187
• Molecular Formula: C52H87O16P
• Molecular Weight: 999.23 g/mol
• Exact Mass: 998.57
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C52H87O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-37-45(56)65-39-42(40-66-69(63,64)68-52-50(61)48(59)47(58)49(60)51(52)62)67-46(57)38-32-36-44(55)43(54)35-30-26-24-23-25-29-34-41(53)33-28-6-4-2/h10-11,13-14,16-17,23-26,29-30,34-35,41-44,47-55,58-62H,3-9,12,15,18-22,27-28,31-33,36-40H2,1-2H3,(H,63,64)/b11-10-,14-13-,17-16-,25-23-,26-24+,34-29+,35-30+/t41-,42+,43-,44-,47?,48-,49+,50+,51+,52?/m0/s1
• InChIKey: JTNZHCLWJSZXJS-QMGHHRSESA-N
• XLogP: 7.36
• TPSA: 270.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.23
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 156981187) is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The InChIKey is JTNZHCLWJSZXJS-QMGHHRSESA-N. The full InChI is InChI=1S/C52H87O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-37-45(56)65-39-42(40-66-69(63,64)68-52-50(61)48(59)47(58)49(60)51(52)62)67-46(57)38-32-36-44(55)43(54)35-30-26-24-23-25-29-34-41(53)33-28-6-4-2/h10-11,13-14,16-17,23-26,29-30,34-35,41-44,47-55,58-62H,3-9,12,15,18-22,27-28,31-33,36-40H2,1-2H3,(H,63,64)/b11-10-,14-13-,17-16-,25-23-,26-24+,34-29+,35-30+/t41-,42+,43-,44-,47?,48-,49+,50+,51+,52?/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 999.23 g/mol, XLogP of 7.36, 40 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 156981187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).