ChemSpider 2D Image | MIRABEGRON O-GLUCURONIDE | C27H32N4O8S

MIRABEGRON O-GLUCURONIDE

  • Molecular FormulaC27H32N4O8S
  • Average mass572.630 Da
  • Monoisotopic mass572.194092 Da
  • ChemSpider ID52084140

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R)-2-{[2-(4-{[(2-Amino-1,3-thiazol-4-yl)acetyl]amino}phenyl)ethyl]amino}-1-phenylethyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(1R)-2-{[2-(4-{[(2-Amino-1,3-thiazol-4-yl)acetyl]amino}phenyl)ethyl]amino}-1-phenylethyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
1365244-65-0 [RN]
4-Thiazoleacetamide, 2-amino-N-[4-[2-[[(2R)-2-(β-D-glucopyranuronosyloxy)-2-phenylethyl]amino]ethyl]phenyl]- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de (1R)-2-{[2-(4-{[2-(2-amino-1,3-thiazol-4-yl)acétyl]amino}phényl)éthyl]amino}-1-phényléthyle [French] [ACD/IUPAC Name]
MIRABEGRON O-GLUCURONIDE

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

GR82L4OOM4 [DBID]
UNII:GR82L4OOM4 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 904.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.8±3.0 kJ/mol
Flash Point: 500.9±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 384.9±5.0 cm3

Click to predict properties on the Chemicalize site


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