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

C44H80O9 — CID 157004622

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

[(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate (PubChem CID 157004622) has the molecular formula C44H80O9 and a molecular weight of 753.11 g/mol. Its IUPAC name is [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate
• PubChem CID: 157004622
• Molecular Formula: C44H80O9
• Molecular Weight: 753.11 g/mol
• Exact Mass: 752.58
• IUPAC Name: [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C44H80O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-42(48)51-36-38(35-45)52-43(49)31-27-23-22-25-29-39-40(47)34-44(50)53-41(39)33-32-37(46)28-24-6-4-2/h22,25,32-33,37-41,44-47,50H,3-21,23-24,26-31,34-36H2,1-2H3/b25-22-,33-32+/t37-,38-,39-,40-,41+,44?/m0/s1
• InChIKey: ZUOKTYNKLKGFEA-DJOUQMLHSA-N
• XLogP: 9.56
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.11
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate?

The IUPAC name of [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate (CID 157004622) is [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate.

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

The canonical SMILES for [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC.

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

The InChIKey is ZUOKTYNKLKGFEA-DJOUQMLHSA-N. The full InChI is InChI=1S/C44H80O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-42(48)51-36-38(35-45)52-43(49)31-27-23-22-25-29-39-40(47)34-44(50)53-41(39)33-32-37(46)28-24-6-4-2/h22,25,32-33,37-41,44-47,50H,3-21,23-24,26-31,34-36H2,1-2H3/b25-22-,33-32+/t37-,38-,39-,40-,41+,44?/m0/s1.

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

[(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate has a molecular weight of 753.11 g/mol, XLogP of 9.56, 35 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate is sourced from PubChem (CID 157004622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).