[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate

C50H99NO11S — CID 138278900

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138278900) has the molecular formula C50H99NO11S and a molecular weight of 922.40 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138278900
• Molecular Formula: C50H99NO11S
• Molecular Weight: 922.40 g/mol
• Exact Mass: 921.69
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H99NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-44(53)43(51-46(54)40-38-36-34-32-30-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h43-45,47-50,52-53,55-56H,3-42H2,1-2H3,(H,51,54)(H,57,58,59)
• InChIKey: VFNYEDZKOBYPLQ-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.40
LogP ≤ 5	11.34
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate (CID 138278900) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCC.

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

The InChIKey is VFNYEDZKOBYPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-44(53)43(51-46(54)40-38-36-34-32-30-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h43-45,47-50,52-53,55-56H,3-42H2,1-2H3,(H,51,54)(H,57,58,59).

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 922.40 g/mol, XLogP of 11.34, 46 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-[3-hydroxy-2-(pentadecanoylamino)nonacosoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138278900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).