[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C51H88O17P2 — CID 156983532

About [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156983532) has the molecular formula C51H88O17P2 and a molecular weight of 1035.20 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 156983532
• Molecular Formula: C51H88O17P2
• Molecular Weight: 1035.20 g/mol
• Exact Mass: 1034.55
• IUPAC Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
• InChI: InChI=1S/C51H88O17P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-45(53)65-41(40-64-70(61,62)68-51-48(56)46(54)47(55)50(49(51)57)67-69(58,59)60)39-63-44(52)37-33-30-29-32-36-43-42(66-43)35-31-27-25-23-12-10-8-6-4-2/h11-13,15-16,23,27,29,31-32,41-43,46-51,54-57H,3-10,14,17-22,24-26,28,30,33-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-11-,16-15-,23-12-,31-27-,32-29-/t41-,42?,43?,46?,47?,48?,49?,50-,51+/m1/s1
• InChIKey: UOJFYLYRTROJCX-MEFPTLAQSA-N
• XLogP: 9.61
• TPSA: 268.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.20
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	7
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 156983532) is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is UOJFYLYRTROJCX-MEFPTLAQSA-N. The full InChI is InChI=1S/C51H88O17P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-45(53)65-41(40-64-70(61,62)68-51-48(56)46(54)47(55)50(49(51)57)67-69(58,59)60)39-63-44(52)37-33-30-29-32-36-43-42(66-43)35-31-27-25-23-12-10-8-6-4-2/h11-13,15-16,23,27,29,31-32,41-43,46-51,54-57H,3-10,14,17-22,24-26,28,30,33-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-11-,16-15-,23-12-,31-27-,32-29-/t41-,42?,43?,46?,47?,48?,49?,50-,51+/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1035.20 g/mol, XLogP of 9.61, 42 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156983532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).