ChemSpider 2D Image | (3s)-Tetrahydrofuran-3-Yl {(2s,3r)-4-[(4s)-4-Tert-Butyl-7-Fluoro-1,1-Dioxido-4,5-Dihydro-1,2-Benzothiazepin-2(3h)-Yl]-3-Hydroxy-1-Phenylbutan-2-Yl}carbamate | C28H37FN2O6S

(3s)-Tetrahydrofuran-3-Yl {(2s,3r)-4-[(4s)-4-Tert-Butyl-7-Fluoro-1,1-Dioxido-4,5-Dihydro-1,2-Benzothiazepin-2(3h)-Yl]-3-Hydroxy-1-Phenylbutan-2-Yl}carbamate

  • Molecular FormulaC28H37FN2O6S
  • Average mass548.667 Da
  • Monoisotopic mass548.235657 Da
  • ChemSpider ID35035507
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S)-Tetrahydro-3-furanyl {(2S,3R)-4-[(4S)-7-fluoro-4-(2-methyl-2-propanyl)-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(3S)-Tetrahydro-3-furanyl-{(2S,3R)-4-[(4S)-7-fluor-4-(2-methyl-2-propanyl)-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
(3s)-Tetrahydrofuran-3-Yl {(2s,3r)-4-[(4s)-4-Tert-Butyl-7-Fluoro-1,1-Dioxido-4,5-Dihydro-1,2-Benzothiazepin-2(3h)-Yl]-3-Hydroxy-1-Phenylbutan-2-Yl}carbamate
{(2S,3R)-4-[(4S)-7-Fluoro-4-(2-méthyl-2-propanyl)-1,1-dioxydo-4,5-dihydro-1,2-benzothiazépin-2(3H)-yl]-3-hydroxy-1-phényl-2-butanyl}carbamate de (3S)-tétrahydro-3-furanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(4S)-4-(1,1-dimethylethyl)-7-fluoro-4,5-dihydro-1,1-dioxido-1,2-benzothiazepin-2(3H)-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 143.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5053.75
ACD/KOC (pH 5.5): 15582.56
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5053.23
ACD/KOC (pH 7.4): 15580.97
Polar Surface Area: 114 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 418.7±5.0 cm3

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