[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate

C48H91NO11S — CID 138249200

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138249200) has the molecular formula C48H91NO11S and a molecular weight of 890.32 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138249200
• Molecular Formula: C48H91NO11S
• Molecular Weight: 890.32 g/mol
• Exact Mass: 889.63
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h21-22,35,37,41-43,45-48,50-51,53-54H,3-20,23-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b22-21-,37-35+
• InChIKey: QYIKRMVCAKLQAQ-DBOQMASJSA-N
• XLogP: 10.11
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.32
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138249200) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is QYIKRMVCAKLQAQ-DBOQMASJSA-N. The full InChI is InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h21-22,35,37,41-43,45-48,50-51,53-54H,3-20,23-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b22-21-,37-35+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 890.32 g/mol, XLogP of 10.11, 42 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138249200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).