[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate

C46H84O12S — CID 165317000

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate (PubChem CID 165317000) has the molecular formula C46H84O12S and a molecular weight of 861.23 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate
• PubChem CID: 165317000
• Molecular Formula: C46H84O12S
• Molecular Weight: 861.23 g/mol
• Exact Mass: 860.57
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54-38-40(39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46)56-42(48)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40-41,43-47,49-50H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H,51,52,53)/b7-5-,13-11-,19-17-
• InChIKey: WPHKEVZWSHSLIT-JTBMWNAQSA-N
• XLogP: 9.80
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.23
LogP ≤ 5	9.80
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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate (CID 165317000) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate?

The InChIKey is WPHKEVZWSHSLIT-JTBMWNAQSA-N. The full InChI is InChI=1S/C46H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54-38-40(39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46)56-42(48)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40-41,43-47,49-50H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H,51,52,53)/b7-5-,13-11-,19-17-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate has a molecular weight of 861.23 g/mol, XLogP of 9.80, 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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] heptadecanoate is sourced from PubChem (CID 165317000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).