potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate

C19H26KNO9S — CID 23671838

IUPACpotassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate
SMILESC=CCCC(=O)N[C@H]1[C@@H](OCCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-].[K+]
InChIInChI=1S/C19H27NO9S.K/c1-2-3-9-15(22)20-16-18(29-30(24,25)26)17(23)14(12-21)28-19(16)27-11-10-13-7-5-4-6-8-13;/h2,4-8,14,16-19,21,23H,1,3,9-12H2,(H,20,22)(H,24,25,26);/q;+1/p-1/t14-,16-,17-,18-,19+;/m1./s1
InChIKeyJSVJTWKWOOQGEX-QPDYWXRMSA-M
MW483.58 g/mol
LogP-3.38
Rot. Bonds11

About potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate

potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate (PubChem CID 23671838) has the molecular formula C19H26KNO9S and a molecular weight of 483.58 g/mol. Its IUPAC name is potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate.

Molecular Properties

Compound Namepotassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate
PubChem CID23671838
Molecular FormulaC19H26KNO9S
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC Namepotassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate
SMILESC=CCCC(=O)N[C@H]1[C@@H](OCCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-].[K+]
InChIInChI=1S/C19H27NO9S.K/c1-2-3-9-15(22)20-16-18(29-30(24,25)26)17(23)14(12-21)28-19(16)27-11-10-13-7-5-4-6-8-13;/h2,4-8,14,16-19,21,23H,1,3,9-12H2,(H,20,22)(H,24,25,26);/q;+1/p-1/t14-,16-,17-,18-,19+;/m1./s1
InChIKeyJSVJTWKWOOQGEX-QPDYWXRMSA-M
XLogP-3.38
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 5-3.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine
CID 11621620
1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine
CID 11650502
1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine
CID 25105143
8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
CID 25105144
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide
CID 137321184
1-O-(alpha-D-galactopyranosyl)-N-[11-(4-fluorophenyl)undecanoyl]phytosphingosine
CID 25105201
disodium;[(2R,3S,4S,5S,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 90664075
sodium [(2S,3S,4S,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 90664079
disodium;[(2R,3S,4S,5R,6S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
CID 90664087

Frequently Asked Questions

What is the IUPAC name of potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate?
The IUPAC name of potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate (CID 23671838) is potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate.
What is the SMILES notation for potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate?
The canonical SMILES for potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate is C=CCCC(=O)N[C@H]1[C@@H](OCCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate?
The InChIKey is JSVJTWKWOOQGEX-QPDYWXRMSA-M. The full InChI is InChI=1S/C19H27NO9S.K/c1-2-3-9-15(22)20-16-18(29-30(24,25)26)17(23)14(12-21)28-19(16)27-11-10-13-7-5-4-6-8-13;/h2,4-8,14,16-19,21,23H,1,3,9-12H2,(H,20,22)(H,24,25,26);/q;+1/p-1/t14-,16-,17-,18-,19+;/m1./s1.
What are the key properties of potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate?
potassium [(2R,3R,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate has a molecular weight of 483.58 g/mol, XLogP of -3.38, 11 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)-3-hydroxy-2-(hydroxymethyl)-5-(pent-4-enoylamino)-6-(2-phenylethoxy)oxan-4-yl] sulfate is sourced from PubChem (CID 23671838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).