[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate

C50H96O12S — CID 165292699

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate (PubChem CID 165292699) has the molecular formula C50H96O12S and a molecular weight of 921.37 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate
• PubChem CID: 165292699
• Molecular Formula: C50H96O12S
• Molecular Weight: 921.37 g/mol
• Exact Mass: 920.66
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H96O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-58-42-44(60-46(52)39-37-35-33-31-29-16-14-12-10-8-6-4-2)43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50/h19-20,44-45,47-51,53-54H,3-18,21-43H2,1-2H3,(H,55,56,57)/b20-19-
• InChIKey: SCSUYRYTBOJLCT-VXPUYCOJSA-N
• XLogP: 11.81
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.37
LogP ≤ 5	11.81
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-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate (CID 165292699) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate?

The InChIKey is SCSUYRYTBOJLCT-VXPUYCOJSA-N. The full InChI is InChI=1S/C50H96O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-58-42-44(60-46(52)39-37-35-33-31-29-16-14-12-10-8-6-4-2)43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50/h19-20,44-45,47-51,53-54H,3-18,21-43H2,1-2H3,(H,55,56,57)/b20-19-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate has a molecular weight of 921.37 g/mol, XLogP of 11.81, 46 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-[(Z)-hexacos-15-enoxy]propan-2-yl] pentadecanoate is sourced from PubChem (CID 165292699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).