[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate

C44H78O12S — CID 165247855

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate (PubChem CID 165247855) has the molecular formula C44H78O12S and a molecular weight of 831.16 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate
• PubChem CID: 165247855
• Molecular Formula: C44H78O12S
• Molecular Weight: 831.16 g/mol
• Exact Mass: 830.52
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCC
• InChI: InChI=1S/C44H78O12S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-52-36-38(54-40(46)33-31-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h5,7,10-11,13-14,16-17,38-39,41-45,47-48H,3-4,6,8-9,12,15,18-37H2,1-2H3,(H,49,50,51)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: LHCVCFFSYDALGY-ZRENGBSJSA-N
• XLogP: 8.80
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.16
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate (CID 165247855) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate?

The InChIKey is LHCVCFFSYDALGY-ZRENGBSJSA-N. The full InChI is InChI=1S/C44H78O12S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-52-36-38(54-40(46)33-31-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h5,7,10-11,13-14,16-17,38-39,41-45,47-48H,3-4,6,8-9,12,15,18-37H2,1-2H3,(H,49,50,51)/b7-5-,11-10-,14-13-,17-16-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate has a molecular weight of 831.16 g/mol, XLogP of 8.80, 37 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] heptanoate is sourced from PubChem (CID 165247855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).