[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] butanoate

C37H62O12S — CID 165237471

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] butanoate

[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] butanoate (PubChem CID 165237471) has the molecular formula C37H62O12S and a molecular weight of 730.96 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] butanoate.

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] butanoate
• PubChem CID: 165237471
• Molecular Formula: C37H62O12S
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.40
• 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] butanoate
• 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)CCC
• InChI: InChI=1S/C37H62O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-45-29-31(47-33(39)26-4-2)30-46-37-35(41)36(49-50(42,43)44)34(40)32(28-38)48-37/h5-6,8-9,11-12,14-15,17-18,31-32,34-38,40-41H,3-4,7,10,13,16,19-30H2,1-2H3,(H,42,43,44)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: JRQOYEFKWJDAHP-AAQCHOMXSA-N
• XLogP: 5.84
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	5.84
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] butanoate?

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] butanoate (CID 165237471) 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] butanoate.

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] butanoate?

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] butanoate 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)CCC.

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] butanoate?

The InChIKey is JRQOYEFKWJDAHP-AAQCHOMXSA-N. The full InChI is InChI=1S/C37H62O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-45-29-31(47-33(39)26-4-2)30-46-37-35(41)36(49-50(42,43)44)34(40)32(28-38)48-37/h5-6,8-9,11-12,14-15,17-18,31-32,34-38,40-41H,3-4,7,10,13,16,19-30H2,1-2H3,(H,42,43,44)/b6-5-,9-8-,12-11-,15-14-,18-17-.

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] butanoate?

[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] butanoate has a molecular weight of 730.96 g/mol, XLogP of 5.84, 29 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] butanoate is sourced from PubChem (CID 165237471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).