[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate

C42H74O6 — CID 157007877

About [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate

[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate (PubChem CID 157007877) has the molecular formula C42H74O6 and a molecular weight of 675.05 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] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate
• PubChem CID: 157007877
• Molecular Formula: C42H74O6
• Molecular Weight: 675.05 g/mol
• Exact Mass: 674.55
• IUPAC Name: [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H74O6/c1-4-5-6-7-8-9-10-15-18-21-24-27-31-39-40(48-39)32-29-34-42(45)47-36-38(43)35-46-41(44)33-28-25-22-19-16-13-11-12-14-17-20-23-26-30-37(2)3/h8-9,15,18,24,27,37-40,43H,4-7,10-14,16-17,19-23,25-26,28-36H2,1-3H3/b9-8-,18-15-,27-24-/t38-,39?,40?/m0/s1
• InChIKey: FTZNSEYWEDAZTM-HICFJSQASA-N
• XLogP: 11.30
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.05
LogP ≤ 5	11.30
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] 17-methyloctadecanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate (CID 157007877) is [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate.

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] 17-methyloctadecanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC(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] 17-methyloctadecanoate?

The InChIKey is FTZNSEYWEDAZTM-HICFJSQASA-N. The full InChI is InChI=1S/C42H74O6/c1-4-5-6-7-8-9-10-15-18-21-24-27-31-39-40(48-39)32-29-34-42(45)47-36-38(43)35-46-41(44)33-28-25-22-19-16-13-11-12-14-17-20-23-26-30-37(2)3/h8-9,15,18,24,27,37-40,43H,4-7,10-14,16-17,19-23,25-26,28-36H2,1-3H3/b9-8-,18-15-,27-24-/t38-,39?,40?/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] 17-methyloctadecanoate?

[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate has a molecular weight of 675.05 g/mol, XLogP of 11.30, 34 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] 17-methyloctadecanoate is sourced from PubChem (CID 157007877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).