[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C49H82O17P2 — CID 156983934

About [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 156983934) has the molecular formula C49H82O17P2 and a molecular weight of 1005.13 g/mol. Its IUPAC name is [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 156983934
• Molecular Formula: C49H82O17P2
• Molecular Weight: 1005.13 g/mol
• Exact Mass: 1004.50
• IUPAC Name: [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C49H82O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-33-37-43(52)64-41(38-62-42(51)36-32-28-25-23-20-21-24-27-31-35-40(50)34-30-6-4-2)39-63-68(60,61)66-49-46(55)44(53)45(54)48(47(49)56)65-67(57,58)59/h6,9-10,12-13,15-16,18-19,24,27,30-31,35,40-41,44-50,53-56H,3-5,7-8,11,14,17,20-23,25-26,28-29,32-34,36-39H2,1-2H3,(H,60,61)(H2,57,58,59)/b10-9-,13-12-,16-15-,19-18-,27-24+,30-6+,35-31+/t40?,41-,44?,45?,46?,47?,48-,49+/m1/s1
• InChIKey: RNEVIWWOQSFRLT-SICYNLLMSA-N
• XLogP: 8.36
• TPSA: 276.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.13
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	8
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 156983934) is [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is RNEVIWWOQSFRLT-SICYNLLMSA-N. The full InChI is InChI=1S/C49H82O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-33-37-43(52)64-41(38-62-42(51)36-32-28-25-23-20-21-24-27-31-35-40(50)34-30-6-4-2)39-63-68(60,61)66-49-46(55)44(53)45(54)48(47(49)56)65-67(57,58)59/h6,9-10,12-13,15-16,18-19,24,27,30-31,35,40-41,44-50,53-56H,3-5,7-8,11,14,17,20-23,25-26,28-29,32-34,36-39H2,1-2H3,(H,60,61)(H2,57,58,59)/b10-9-,13-12-,16-15-,19-18-,27-24+,30-6+,35-31+/t40?,41-,44?,45?,46?,47?,48-,49+/m1/s1.

What are the key properties of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 1005.13 g/mol, XLogP of 8.36, 39 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 156983934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).