potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate

C26H48KNO9S — CID 23671834

About potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate

potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate (PubChem CID 23671834) has the molecular formula C26H48KNO9S and a molecular weight of 589.83 g/mol. Its IUPAC name is potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate
• PubChem CID: 23671834
• Molecular Formula: C26H48KNO9S
• Molecular Weight: 589.83 g/mol
• Exact Mass: 589.27
• IUPAC Name: potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate
• SMILES: CCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NC(C)=O.[K+]
• InChI: InChI=1S/C26H49NO9S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-26-23(27-21(2)28)25(30)24(29)22(36-26)20-35-37(31,32)33;/h10-11,22-26,29-30H,3-9,12-20H2,1-2H3,(H,27,28)(H,31,32,33);/q;+1/p-1/b11-10-;/t22-,23-,24-,25-,26+;/m1./s1
• InChIKey: KQOKKGVJNVEJQS-DHMKWOKMSA-M
• XLogP: 0.47
• TPSA: 154.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.83
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate?

The IUPAC name of potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate (CID 23671834) is potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate.

What is the SMILES notation for potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate?

The canonical SMILES for potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate is CCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NC(C)=O.[K+].

What is the InChIKey of potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate?

The InChIKey is KQOKKGVJNVEJQS-DHMKWOKMSA-M. The full InChI is InChI=1S/C26H49NO9S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-26-23(27-21(2)28)25(30)24(29)22(36-26)20-35-37(31,32)33;/h10-11,22-26,29-30H,3-9,12-20H2,1-2H3,(H,27,28)(H,31,32,33);/q;+1/p-1/b11-10-;/t22-,23-,24-,25-,26+;/m1./s1.

What are the key properties of potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate?

potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate has a molecular weight of 589.83 g/mol, XLogP of 0.47, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate is sourced from PubChem (CID 23671834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).