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

C46H89NO11S — CID 138270235

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

[2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138270235) has the molecular formula C46H89NO11S and a molecular weight of 864.28 g/mol. Its IUPAC name is [2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138270235
• Molecular Formula: C46H89NO11S
• Molecular Weight: 864.28 g/mol
• Exact Mass: 863.62
• IUPAC Name: [2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46)40(49)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+
• InChIKey: UEQBIPLILWIDPF-LAPDZXRHSA-N
• XLogP: 9.55
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.28
LogP ≤ 5	9.55
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-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138270235) is [2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCC/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-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is UEQBIPLILWIDPF-LAPDZXRHSA-N. The full InChI is InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46)40(49)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+.

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

[2-[(E)-2-(henicosanoylamino)-3-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 864.28 g/mol, XLogP of 9.55, 41 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-hydroxynonadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).