[2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C44H85NO11S — CID 138288579

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

[2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138288579) has the molecular formula C44H85NO11S and a molecular weight of 836.23 g/mol. Its IUPAC name is [2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138288579
• Molecular Formula: C44H85NO11S
• Molecular Weight: 836.23 g/mol
• Exact Mass: 835.58
• IUPAC Name: [2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+
• InChIKey: WJONQWMWANIKPD-QOSDPKFLSA-N
• XLogP: 8.77
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.23
LogP ≤ 5	8.77
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 [2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138288579) is [2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is WJONQWMWANIKPD-QOSDPKFLSA-N. The full InChI is InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+.

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

[2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 836.23 g/mol, XLogP of 8.77, 39 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-(henicosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138288579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).