[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate

C43H77O12P — CID 156968101

About [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 156968101) has the molecular formula C43H77O12P and a molecular weight of 817.05 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 156968101
• Molecular Formula: C43H77O12P
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.52
• IUPAC Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)O
• InChI: InChI=1S/C43H77O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-43(49)55-37(34-54-56(50,51)52)33-53-42(48)27-24-23-26-36(45)31-39-38(40(46)32-41(39)47)30-29-35(44)25-21-6-4-2/h12-13,29-30,35,37-41,44,46-47H,3-11,14-28,31-34H2,1-2H3,(H2,50,51,52)/b13-12-,30-29+/t35-,37+,38+,39+,40+,41-/m0/s1
• InChIKey: YIFCRKVYVUPPDN-CPEJXBMISA-N
• XLogP: 8.74
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate (CID 156968101) is [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is YIFCRKVYVUPPDN-CPEJXBMISA-N. The full InChI is InChI=1S/C43H77O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-43(49)55-37(34-54-56(50,51)52)33-53-42(48)27-24-23-26-36(45)31-39-38(40(46)32-41(39)47)30-29-35(44)25-21-6-4-2/h12-13,29-30,35,37-41,44,46-47H,3-11,14-28,31-34H2,1-2H3,(H2,50,51,52)/b13-12-,30-29+/t35-,37+,38+,39+,40+,41-/m0/s1.

What are the key properties of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 817.05 g/mol, XLogP of 8.74, 36 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 156968101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).