[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate

C65H114O12S — CID 165270892

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165270892) has the molecular formula C65H114O12S and a molecular weight of 1119.68 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165270892
• Molecular Formula: C65H114O12S
• Molecular Weight: 1119.68 g/mol
• Exact Mass: 1118.80
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C65H114O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-73-57-59(58-74-65-63(69)64(77-78(70,71)72)62(68)60(56-66)76-65)75-61(67)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29,31,59-60,62-66,68-69H,3-4,6,8-10,12,14-15,20-21,26-28,30,32-58H2,1-2H3,(H,70,71,72)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,31-29-
• InChIKey: OUXOHTIUEJKDSH-ZPJDRPNYSA-N
• XLogP: 16.32
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 55
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.68
LogP ≤ 5	16.32
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-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165270892) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is OUXOHTIUEJKDSH-ZPJDRPNYSA-N. The full InChI is InChI=1S/C65H114O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-73-57-59(58-74-65-63(69)64(77-78(70,71)72)62(68)60(56-66)76-65)75-61(67)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29,31,59-60,62-66,68-69H,3-4,6,8-10,12,14-15,20-21,26-28,30,32-58H2,1-2H3,(H,70,71,72)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,31-29-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 1119.68 g/mol, XLogP of 16.32, 55 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-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propan-2-yl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165270892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).