[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C45H82O17P2 — CID 156982129

About [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156982129) has the molecular formula C45H82O17P2 and a molecular weight of 957.08 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156982129
• Molecular Formula: C45H82O17P2
• Molecular Weight: 957.08 g/mol
• Exact Mass: 956.50
• IUPAC Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
• InChI: InChI=1S/C45H82O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-38(47)58-34-37(60-39(48)33-29-25-21-23-27-31-36(46)30-26-22-19-10-8-6-4-2)35-59-64(56,57)62-45-42(51)40(49)41(50)44(43(45)52)61-63(53,54)55/h19,22,26,30,37,40-45,49-52H,3-18,20-21,23-25,27-29,31-35H2,1-2H3,(H,56,57)(H2,53,54,55)/b22-19-,30-26+/t37-,40?,41?,42?,43?,44-,45+/m1/s1
• InChIKey: JWVGEGCRBKGNIS-IHFCUWRVSA-N
• XLogP: 8.13
• TPSA: 273.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.08
LogP ≤ 5	8.13
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': '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-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156982129) is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is JWVGEGCRBKGNIS-IHFCUWRVSA-N. The full InChI is InChI=1S/C45H82O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-38(47)58-34-37(60-39(48)33-29-25-21-23-27-31-36(46)30-26-22-19-10-8-6-4-2)35-59-64(56,57)62-45-42(51)40(49)41(50)44(43(45)52)61-63(53,54)55/h19,22,26,30,37,40-45,49-52H,3-18,20-21,23-25,27-29,31-35H2,1-2H3,(H,56,57)(H2,53,54,55)/b22-19-,30-26+/t37-,40?,41?,42?,43?,44-,45+/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 957.08 g/mol, XLogP of 8.13, 40 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-octadecanoyloxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156982129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).