[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate

C63H123NO11S — CID 138181171

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138181171) has the molecular formula C63H123NO11S and a molecular weight of 1102.74 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138181171
• Molecular Formula: C63H123NO11S
• Molecular Weight: 1102.74 g/mol
• Exact Mass: 1101.88
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H123NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-59(67)64-56(55-73-63-61(69)62(75-76(70,71)72)60(68)58(54-65)74-63)57(66)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h50,52,56-58,60-63,65-66,68-69H,3-49,51,53-55H2,1-2H3,(H,64,67)(H,70,71,72)/b52-50+
• InChIKey: IUQFXYKQSAAOSR-OTZATLMESA-N
• XLogP: 16.19
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 58
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.74
LogP ≤ 5	16.19
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-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138181171) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is IUQFXYKQSAAOSR-OTZATLMESA-N. The full InChI is InChI=1S/C63H123NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-59(67)64-56(55-73-63-61(69)62(75-76(70,71)72)60(68)58(54-65)74-63)57(66)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h50,52,56-58,60-63,65-66,68-69H,3-49,51,53-55H2,1-2H3,(H,64,67)(H,70,71,72)/b52-50+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 1102.74 g/mol, XLogP of 16.19, 58 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-(nonacosanoylamino)octacos-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138181171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).