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Search term: IPVDZUUVRPUAMB-ARFHVFGLSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3R,4R,5S)-4-Acetamido-5-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid | C17H26N4O5

(3R,4R,5S)-4-Acetamido-5-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC17H26N4O5
  • Average mass366.412 Da
  • Monoisotopic mass366.190308 Da
  • ChemSpider ID129188318

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,4R,5S)-4-Acetamido-5-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R,5S)-4-Acetamido-5-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-3-(1-ethylpropoxy)-5-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-, (3R,4R,5S)- [ACD/Index Name]
Acide (3R,4R,5S)-4-acétamido-5-[4-(hydroxyméthyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4468251/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.87
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 267.1±7.0 cm3

Click to predict properties on the Chemicalize site


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