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

C49H95NO11S — CID 138233164

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138233164) has the molecular formula C49H95NO11S and a molecular weight of 906.36 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138233164
• Molecular Formula: C49H95NO11S
• Molecular Weight: 906.36 g/mol
• Exact Mass: 905.66
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H95NO11S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-43(52)42(41-59-49-47(55)48(61-62(56,57)58)46(54)44(40-51)60-49)50-45(53)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h36,38,42-44,46-49,51-52,54-55H,3-35,37,39-41H2,1-2H3,(H,50,53)(H,56,57,58)/b38-36+
• InChIKey: PAQQSBGKBBHTJQ-BSKJHSHCSA-N
• XLogP: 10.73
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.36
LogP ≤ 5	10.73
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-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138233164) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is PAQQSBGKBBHTJQ-BSKJHSHCSA-N. The full InChI is InChI=1S/C49H95NO11S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-43(52)42(41-59-49-47(55)48(61-62(56,57)58)46(54)44(40-51)60-49)50-45(53)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h36,38,42-44,46-49,51-52,54-55H,3-35,37,39-41H2,1-2H3,(H,50,53)(H,56,57,58)/b38-36+.

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 906.36 g/mol, XLogP of 10.73, 44 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-(octadecanoylamino)pentacos-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138233164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).