[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate

C51H93O13P — CID 134759567

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate (PubChem CID 134759567) has the molecular formula C51H93O13P and a molecular weight of 945.27 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate
• PubChem CID: 134759567
• Molecular Formula: C51H93O13P
• Molecular Weight: 945.27 g/mol
• Exact Mass: 944.64
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,33,35,37,39,43,46-51,54-58H,3-16,18,20-32,34,36,38,40-42H2,1-2H3,(H,59,60)/b19-17+,35-33+,39-37+/t43-,46?,47-,48?,49?,50?,51?/m1/s1
• InChIKey: PWBPXCMXRBLLGF-RZRJMOSTSA-N
• XLogP: 10.95
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.27
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate (CID 134759567) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The InChIKey is PWBPXCMXRBLLGF-RZRJMOSTSA-N. The full InChI is InChI=1S/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,33,35,37,39,43,46-51,54-58H,3-16,18,20-32,34,36,38,40-42H2,1-2H3,(H,59,60)/b19-17+,35-33+,39-37+/t43-,46?,47-,48?,49?,50?,51?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate has a molecular weight of 945.27 g/mol, XLogP of 10.95, 43 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134759567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).