[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C49H84O12S — CID 165215762

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165215762) has the molecular formula C49H84O12S and a molecular weight of 897.27 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165215762
• Molecular Formula: C49H84O12S
• Molecular Weight: 897.27 g/mol
• Exact Mass: 896.57
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C49H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(51)59-43(41-57-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49/h6,8,12,14-15,17-18,20-21,23-24,27,43-44,46-50,52-53H,3-5,7,9-11,13,16,19,22,25-26,28-42H2,1-2H3,(H,54,55,56)/b8-6-,14-12-,17-15-,21-20-,24-23-,27-18-
• InChIKey: GJUZWEMSHRVRHN-CKKLMFCZSA-N
• XLogP: 10.30
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.27
LogP ≤ 5	10.30
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165215762) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is GJUZWEMSHRVRHN-CKKLMFCZSA-N. The full InChI is InChI=1S/C49H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(51)59-43(41-57-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49/h6,8,12,14-15,17-18,20-21,23-24,27,43-44,46-50,52-53H,3-5,7,9-11,13,16,19,22,25-26,28-42H2,1-2H3,(H,54,55,56)/b8-6-,14-12-,17-15-,21-20-,24-23-,27-18-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 897.27 g/mol, XLogP of 10.30, 40 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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165215762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).