[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate

C45H78O10 — CID 133019695

About [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate

[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate (PubChem CID 133019695) has the molecular formula C45H78O10 and a molecular weight of 779.11 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate
• PubChem CID: 133019695
• Molecular Formula: C45H78O10
• Molecular Weight: 779.11 g/mol
• Exact Mass: 778.56
• IUPAC Name: [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,38-39,42-46,49-51H,3-10,12,14-16,19,21,23-24,26,28-37H2,1-2H3
• InChIKey: SEGOPXPVTSYXQA-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.11
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate?

The IUPAC name of [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate (CID 133019695) is [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate?

The InChIKey is SEGOPXPVTSYXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,38-39,42-46,49-51H,3-10,12,14-16,19,21,23-24,26,28-37H2,1-2H3.

What are the key properties of [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate?

[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate has a molecular weight of 779.11 g/mol, XLogP of 8.88, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 133019695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).