[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

C49H78O12S — CID 165328781

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (PubChem CID 165328781) has the molecular formula C49H78O12S and a molecular weight of 891.22 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• PubChem CID: 165328781
• Molecular Formula: C49H78O12S
• Molecular Weight: 891.22 g/mol
• Exact Mass: 890.52
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C49H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57-41-43(42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49)59-45(51)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-24,26,28,32,34,43-44,46-50,52-53H,3-4,9-10,15-16,19,22,25,27,29-31,33,35-42H2,1-2H3,(H,54,55,56)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-23-,28-26-,34-32-
• InChIKey: YKAIHGKTWXFCMI-DVQVDCJCSA-N
• XLogP: 9.63
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.22
LogP ≤ 5	9.63
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,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (CID 165328781) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The InChIKey is YKAIHGKTWXFCMI-DVQVDCJCSA-N. The full InChI is InChI=1S/C49H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57-41-43(42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49)59-45(51)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-24,26,28,32,34,43-44,46-50,52-53H,3-4,9-10,15-16,19,22,25,27,29-31,33,35-42H2,1-2H3,(H,54,55,56)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-23-,28-26-,34-32-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate has a molecular weight of 891.22 g/mol, XLogP of 9.63, 37 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,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 165328781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).