[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate

C43H76O12S — CID 165296023

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate (PubChem CID 165296023) has the molecular formula C43H76O12S and a molecular weight of 817.14 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate
• PubChem CID: 165296023
• Molecular Formula: C43H76O12S
• Molecular Weight: 817.14 g/mol
• Exact Mass: 816.51
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCC
• InChI: InChI=1S/C43H76O12S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-51-35-37(53-39(45)32-30-28-8-6-4-2)36-52-43-41(47)42(55-56(48,49)50)40(46)38(34-44)54-43/h5,7,10-11,13-14,16-17,37-38,40-44,46-47H,3-4,6,8-9,12,15,18-36H2,1-2H3,(H,48,49,50)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: SPTQTBJVYCDHNW-ZRENGBSJSA-N
• XLogP: 8.41
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.14
LogP ≤ 5	8.41
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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate (CID 165296023) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate?

The InChIKey is SPTQTBJVYCDHNW-ZRENGBSJSA-N. The full InChI is InChI=1S/C43H76O12S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-51-35-37(53-39(45)32-30-28-8-6-4-2)36-52-43-41(47)42(55-56(48,49)50)40(46)38(34-44)54-43/h5,7,10-11,13-14,16-17,37-38,40-44,46-47H,3-4,6,8-9,12,15,18-36H2,1-2H3,(H,48,49,50)/b7-5-,11-10-,14-13-,17-16-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate has a molecular weight of 817.14 g/mol, XLogP of 8.41, 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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] octanoate is sourced from PubChem (CID 165296023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).