[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate

C48H90O17P2 — CID 156979202

About [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate (PubChem CID 156979202) has the molecular formula C48H90O17P2 and a molecular weight of 1001.18 g/mol. Its IUPAC name is [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate
• PubChem CID: 156979202
• Molecular Formula: C48H90O17P2
• Molecular Weight: 1001.18 g/mol
• Exact Mass: 1000.57
• IUPAC Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C48H90O17P2/c1-4-5-20-26-39(49)30-31-43-44(46(53)33-45(43)52)32-40(50)27-23-24-29-48(55)65-42(37-64-67(59,60)63-35-41(51)34-62-66(56,57)58)36-61-47(54)28-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-21-25-38(2)3/h30-31,38-39,41-46,49,51-53H,4-29,32-37H2,1-3H3,(H,59,60)(H2,56,57,58)/b31-30+/t39-,41-,42+,43+,44+,45+,46-/m0/s1
• InChIKey: HODTXXGVIYATTC-VKKSRSOFSA-N
• XLogP: 9.10
• TPSA: 273.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.18
LogP ≤ 5	9.10
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate (CID 156979202) is [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate?

The InChIKey is HODTXXGVIYATTC-VKKSRSOFSA-N. The full InChI is InChI=1S/C48H90O17P2/c1-4-5-20-26-39(49)30-31-43-44(46(53)33-45(43)52)32-40(50)27-23-24-29-48(55)65-42(37-64-67(59,60)63-35-41(51)34-62-66(56,57)58)36-61-47(54)28-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-21-25-38(2)3/h30-31,38-39,41-46,49,51-53H,4-29,32-37H2,1-3H3,(H,59,60)(H2,56,57,58)/b31-30+/t39-,41-,42+,43+,44+,45+,46-/m0/s1.

What are the key properties of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate?

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate has a molecular weight of 1001.18 g/mol, XLogP of 9.10, 44 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 156979202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).