[(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] octadecanoate

C41H75O12P — CID 156966968

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] octadecanoate

[(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] octadecanoate (PubChem CID 156966968) has the molecular formula C41H75O12P and a molecular weight of 791.01 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] octadecanoate.

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] octadecanoate
• PubChem CID: 156966968
• Molecular Formula: C41H75O12P
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.50
• 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] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=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/C41H75O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-40(45)52-35(33-51-54(47,48)49)32-50-39(44)27-23-20-19-22-26-36-37(43)31-41(46)53-38(36)30-29-34(42)25-21-6-4-2/h19,22,29-30,34-38,41-43,46H,3-18,20-21,23-28,31-33H2,1-2H3,(H2,47,48,49)/b22-19-,30-29+/t34-,35+,36-,37-,38+,41?/m0/s1
• InChIKey: WJBYFROVOGIBAO-IWNWNLDXSA-N
• XLogP: 8.51
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	8.51
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] octadecanoate?

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] octadecanoate (CID 156966968) 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] octadecanoate.

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] octadecanoate?

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] octadecanoate is CCCCCCCCCCCCCCCCCC(=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] octadecanoate?

The InChIKey is WJBYFROVOGIBAO-IWNWNLDXSA-N. The full InChI is InChI=1S/C41H75O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-40(45)52-35(33-51-54(47,48)49)32-50-39(44)27-23-20-19-22-26-36-37(43)31-41(46)53-38(36)30-29-34(42)25-21-6-4-2/h19,22,29-30,34-38,41-43,46H,3-18,20-21,23-28,31-33H2,1-2H3,(H2,47,48,49)/b22-19-,30-29+/t34-,35+,36-,37-,38+,41?/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] octadecanoate?

[(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] octadecanoate has a molecular weight of 791.01 g/mol, XLogP of 8.51, 34 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] octadecanoate is sourced from PubChem (CID 156966968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).