[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

C54H88O12S — CID 165259800

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (PubChem CID 165259800) has the molecular formula C54H88O12S and a molecular weight of 961.35 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• PubChem CID: 165259800
• Molecular Formula: C54H88O12S
• Molecular Weight: 961.35 g/mol
• Exact Mass: 960.60
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C54H88O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(56)64-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)46-62-44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,24-25,27-28,31,33,48-49,51-55,57-58H,3-4,6,8-9,14-15,20,23,26,29-30,32,34-47H2,1-2H3,(H,59,60,61)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,33-31-
• InChIKey: NCOZSNRRARXGQR-WFUYKJCWSA-N
• XLogP: 11.58
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.35
LogP ≤ 5	11.58
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-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (CID 165259800) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCC)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-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The InChIKey is NCOZSNRRARXGQR-WFUYKJCWSA-N. The full InChI is InChI=1S/C54H88O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(56)64-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)46-62-44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,24-25,27-28,31,33,48-49,51-55,57-58H,3-4,6,8-9,14-15,20,23,26,29-30,32,34-47H2,1-2H3,(H,59,60,61)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,33-31-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate has a molecular weight of 961.35 g/mol, XLogP of 11.58, 42 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-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is sourced from PubChem (CID 165259800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).