[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate

C43H77O12P — CID 156968111

About [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate

[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 156968111) has the molecular formula C43H77O12P and a molecular weight of 817.05 g/mol. Its IUPAC name is [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 156968111
• Molecular Formula: C43H77O12P
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.52
• IUPAC Name: [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H77O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-42(47)54-37(35-53-56(49,50)51)34-52-41(46)29-25-22-21-24-28-38-39(45)33-43(48)55-40(38)32-31-36(44)27-23-6-4-2/h12-13,21,24,31-32,36-40,43-45,48H,3-11,14-20,22-23,25-30,33-35H2,1-2H3,(H2,49,50,51)/b13-12-,24-21-,32-31+/t36-,37+,38-,39-,40+,43?/m0/s1
• InChIKey: QHBAHZGGVBQHLM-QDOMJJRPSA-N
• XLogP: 9.07
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	9.07
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-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate (CID 156968111) is [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is QHBAHZGGVBQHLM-QDOMJJRPSA-N. The full InChI is InChI=1S/C43H77O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-42(47)54-37(35-53-56(49,50)51)34-52-41(46)29-25-22-21-24-28-38-39(45)33-43(48)55-40(38)32-31-36(44)27-23-6-4-2/h12-13,21,24,31-32,36-40,43-45,48H,3-11,14-20,22-23,25-30,33-35H2,1-2H3,(H2,49,50,51)/b13-12-,24-21-,32-31+/t36-,37+,38-,39-,40+,43?/m0/s1.

What are the key properties of [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate?

[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 817.05 g/mol, XLogP of 9.07, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 156968111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).