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

C52H101NO11S — CID 138159977

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

[2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138159977) has the molecular formula C52H101NO11S and a molecular weight of 948.44 g/mol. Its IUPAC name is [2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138159977
• Molecular Formula: C52H101NO11S
• Molecular Weight: 948.44 g/mol
• Exact Mass: 947.71
• IUPAC Name: [2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H101NO11S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-48(56)53-45(46(55)41-39-37-35-33-14-12-10-8-6-4-2)44-62-52-50(58)51(64-65(59,60)61)49(57)47(43-54)63-52/h39,41,45-47,49-52,54-55,57-58H,3-38,40,42-44H2,1-2H3,(H,53,56)(H,59,60,61)/b41-39+
• InChIKey: GGWVBDWQYPPJBG-OHYVAXEESA-N
• XLogP: 11.90
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.44
LogP ≤ 5	11.90
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-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138159977) is [2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is GGWVBDWQYPPJBG-OHYVAXEESA-N. The full InChI is InChI=1S/C52H101NO11S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-48(56)53-45(46(55)41-39-37-35-33-14-12-10-8-6-4-2)44-62-52-50(58)51(64-65(59,60)61)49(57)47(43-54)63-52/h39,41,45-47,49-52,54-55,57-58H,3-38,40,42-44H2,1-2H3,(H,53,56)(H,59,60,61)/b41-39+.

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

[2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 948.44 g/mol, XLogP of 11.90, 47 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-(hentriacontanoylamino)-3-hydroxypentadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138159977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).