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

C37H71NO11S — CID 138261684

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

[2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138261684) has the molecular formula C37H71NO11S and a molecular weight of 738.04 g/mol. Its IUPAC name is [2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138261684
• Molecular Formula: C37H71NO11S
• Molecular Weight: 738.04 g/mol
• Exact Mass: 737.47
• IUPAC Name: [2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H71NO11S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(41)38-30(31(40)26-24-22-20-18-12-10-8-6-4-2)29-47-37-35(43)36(49-50(44,45)46)34(42)32(28-39)48-37/h24,26,30-32,34-37,39-40,42-43H,3-23,25,27-29H2,1-2H3,(H,38,41)(H,44,45,46)/b26-24+
• InChIKey: SKNJVDKPDNOWDN-SHHOIMCASA-N
• XLogP: 6.04
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.04
LogP ≤ 5	6.04
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-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138261684) is [2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is SKNJVDKPDNOWDN-SHHOIMCASA-N. The full InChI is InChI=1S/C37H71NO11S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(41)38-30(31(40)26-24-22-20-18-12-10-8-6-4-2)29-47-37-35(43)36(49-50(44,45)46)34(42)32(28-39)48-37/h24,26,30-32,34-37,39-40,42-43H,3-23,25,27-29H2,1-2H3,(H,38,41)(H,44,45,46)/b26-24+.

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

[2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 738.04 g/mol, XLogP of 6.04, 32 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-(heptadecanoylamino)-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138261684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).