[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

C56H98O12S — CID 165279323

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (PubChem CID 165279323) has the molecular formula C56H98O12S and a molecular weight of 995.45 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• PubChem CID: 165279323
• Molecular Formula: C56H98O12S
• Molecular Weight: 995.45 g/mol
• Exact Mass: 994.68
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C56H98O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-52(58)66-50(49-65-56-54(60)55(68-69(61,62)63)53(59)51(47-57)67-56)48-64-46-44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,30,50-51,53-57,59-60H,3-4,6,8-10,12,14-16,18,21,24,27-29,31-49H2,1-2H3,(H,61,62,63)/b7-5-,13-11-,19-17-,23-22-,26-25-,30-20-
• InChIKey: QCNFIRBNBAWMFB-ZOTBRFOMSA-N
• XLogP: 13.03
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.45
LogP ≤ 5	13.03
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-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (CID 165279323) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The InChIKey is QCNFIRBNBAWMFB-ZOTBRFOMSA-N. The full InChI is InChI=1S/C56H98O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-52(58)66-50(49-65-56-54(60)55(68-69(61,62)63)53(59)51(47-57)67-56)48-64-46-44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,30,50-51,53-57,59-60H,3-4,6,8-10,12,14-16,18,21,24,27-29,31-49H2,1-2H3,(H,61,62,63)/b7-5-,13-11-,19-17-,23-22-,26-25-,30-20-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate has a molecular weight of 995.45 g/mol, XLogP of 13.03, 47 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-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate is sourced from PubChem (CID 165279323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).