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

C26H48KNO9S — CID 23671831

IUPACpotassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NC(C)=O.[K+]
InChIInChI=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)29)25(36-37(31,32)33)24(30)22(20-28)35-26;/h10-11,22-26,28,30H,3-9,12-20H2,1-2H3,(H,27,29)(H,31,32,33);/q;+1/p-1/b11-10-;/t22-,23-,24-,25-,26+;/m1./s1
InChIKeyNKYFFGXXSGSENJ-DHMKWOKMSA-M
MW589.83 g/mol
LogP0.47
Rot. Bonds21

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

potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate (PubChem CID 23671831) has the molecular formula C26H48KNO9S and a molecular weight of 589.83 g/mol. Its IUPAC name is potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate.

Molecular Properties

Compound Namepotassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate
PubChem CID23671831
Molecular FormulaC26H48KNO9S
Molecular Weight589.83 g/mol
Exact Mass589.27
IUPAC Namepotassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NC(C)=O.[K+]
InChIInChI=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)29)25(36-37(31,32)33)24(30)22(20-28)35-26;/h10-11,22-26,28,30H,3-9,12-20H2,1-2H3,(H,27,29)(H,31,32,33);/q;+1/p-1/b11-10-;/t22-,23-,24-,25-,26+;/m1./s1
InChIKeyNKYFFGXXSGSENJ-DHMKWOKMSA-M
XLogP0.47
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.83
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate?
The IUPAC name of potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate (CID 23671831) is potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate.
What is the SMILES notation for potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate?
The canonical SMILES for potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate is CCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NC(C)=O.[K+].
What is the InChIKey of potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate?
The InChIKey is NKYFFGXXSGSENJ-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)29)25(36-37(31,32)33)24(30)22(20-28)35-26;/h10-11,22-26,28,30H,3-9,12-20H2,1-2H3,(H,27,29)(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,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate?
potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] 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,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate is sourced from PubChem (CID 23671831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).