[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C47H76O12S — CID 165322036

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 165322036) has the molecular formula C47H76O12S and a molecular weight of 865.18 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 165322036
• Molecular Formula: C47H76O12S
• Molecular Weight: 865.18 g/mol
• Exact Mass: 864.51
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C47H76O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(49)57-41(39-55-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47/h5,7-8,10-11,13-14,16-17,19,21-22,24,26,30,32,41-42,44-48,50-51H,3-4,6,9,12,15,18,20,23,25,27-29,31,33-40H2,1-2H3,(H,52,53,54)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-21-,26-24-,32-30-
• InChIKey: XJKCPKJMPHXCKK-DTGXLWDWSA-N
• XLogP: 9.07
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.18
LogP ≤ 5	9.07
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)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 165322036) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCC)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)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is XJKCPKJMPHXCKK-DTGXLWDWSA-N. The full InChI is InChI=1S/C47H76O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(49)57-41(39-55-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47/h5,7-8,10-11,13-14,16-17,19,21-22,24,26,30,32,41-42,44-48,50-51H,3-4,6,9,12,15,18,20,23,25,27-29,31,33-40H2,1-2H3,(H,52,53,54)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-21-,26-24-,32-30-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 865.18 g/mol, XLogP of 9.07, 36 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)-hexadeca-9,12-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 165322036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).