[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate

C41H74O12S — CID 165241909

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate (PubChem CID 165241909) has the molecular formula C41H74O12S and a molecular weight of 791.10 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate
• PubChem CID: 165241909
• Molecular Formula: C41H74O12S
• Molecular Weight: 791.10 g/mol
• Exact Mass: 790.49
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-49-33-35(51-37(43)30-28-26-24-22-20-14-12-10-8-6-4-2)34-50-41-39(45)40(53-54(46,47)48)38(44)36(32-42)52-41/h5,7,11,13,16-17,35-36,38-42,44-45H,3-4,6,8-10,12,14-15,18-34H2,1-2H3,(H,46,47,48)/b7-5-,13-11-,17-16-
• InChIKey: KJGMUCHKEQTQMW-YYPVPKODSA-N
• XLogP: 7.85
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.10
LogP ≤ 5	7.85
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,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate (CID 165241909) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate?

The InChIKey is KJGMUCHKEQTQMW-YYPVPKODSA-N. The full InChI is InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-49-33-35(51-37(43)30-28-26-24-22-20-14-12-10-8-6-4-2)34-50-41-39(45)40(53-54(46,47)48)38(44)36(32-42)52-41/h5,7,11,13,16-17,35-36,38-42,44-45H,3-4,6,8-10,12,14-15,18-34H2,1-2H3,(H,46,47,48)/b7-5-,13-11-,17-16-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate has a molecular weight of 791.10 g/mol, XLogP of 7.85, 35 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,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] tetradecanoate is sourced from PubChem (CID 165241909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).