[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate

C45H80O6 — CID 157008500

About [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate

[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate (PubChem CID 157008500) has the molecular formula C45H80O6 and a molecular weight of 717.13 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate
• PubChem CID: 157008500
• Molecular Formula: C45H80O6
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.60
• IUPAC Name: [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H80O6/c1-4-5-6-7-8-9-10-18-21-24-27-30-34-42-43(51-42)35-32-37-45(48)50-39-41(46)38-49-44(47)36-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-40(2)3/h8-9,18,21,27,30,40-43,46H,4-7,10-17,19-20,22-26,28-29,31-39H2,1-3H3/b9-8-,21-18-,30-27-/t41-,42?,43?/m0/s1
• InChIKey: ZVFRVSVEMJQROV-CUTNVZDRSA-N
• XLogP: 12.47
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.13
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate (CID 157008500) is [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate?

The InChIKey is ZVFRVSVEMJQROV-CUTNVZDRSA-N. The full InChI is InChI=1S/C45H80O6/c1-4-5-6-7-8-9-10-18-21-24-27-30-34-42-43(51-42)35-32-37-45(48)50-39-41(46)38-49-44(47)36-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-40(2)3/h8-9,18,21,27,30,40-43,46H,4-7,10-17,19-20,22-26,28-29,31-39H2,1-3H3/b9-8-,21-18-,30-27-/t41-,42?,43?/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate?

[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate has a molecular weight of 717.13 g/mol, XLogP of 12.47, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate is sourced from PubChem (CID 157008500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).