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

C41H79NO11S — CID 172946538

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

[(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 172946538) has the molecular formula C41H79NO11S and a molecular weight of 794.15 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 172946538
• Molecular Formula: C41H79NO11S
• Molecular Weight: 794.15 g/mol
• Exact Mass: 793.54
• IUPAC Name: [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H79NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-51-41-39(47)40(53-54(48,49)50)38(46)36(32-43)52-41/h28,30,34-36,38-41,43-44,46-47H,3-27,29,31-33H2,1-2H3,(H,42,45)(H,48,49,50)/b30-28+/t34-,35+,36?,38-,39?,40-,41+/m0/s1
• InChIKey: GRFIVKNMBYJVFU-WXSCXXLOSA-N
• XLogP: 7.60
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.15
LogP ≤ 5	7.60
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 [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 172946538) is [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCC.

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

The InChIKey is GRFIVKNMBYJVFU-WXSCXXLOSA-N. The full InChI is InChI=1S/C41H79NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-51-41-39(47)40(53-54(48,49)50)38(46)36(32-43)52-41/h28,30,34-36,38-41,43-44,46-47H,3-27,29,31-33H2,1-2H3,(H,42,45)(H,48,49,50)/b30-28+/t34-,35+,36?,38-,39?,40-,41+/m0/s1.

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

[(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 794.15 g/mol, XLogP of 7.60, 36 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5S)-2-[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 172946538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).