ChemSpider 2D Image | (3S)-Tetrahydro-3-furanyl {(2S,3R)-4-[(4R)-7-fluoro-4-isopropyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenyl-2-butanyl}carbamate | C27H35FN2O6S

(3S)-Tetrahydro-3-furanyl {(2S,3R)-4-[(4R)-7-fluoro-4-isopropyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC27H35FN2O6S
  • Average mass534.640 Da
  • Monoisotopic mass534.219971 Da
  • ChemSpider ID35033815
  • 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-[(4R)-7-fluoro-4-isopropyl-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-[(4R)-7-fluor-4-isopropyl-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-[(4r)-7-Fluoro-1,1-Dioxido-4-(Propan-2-Yl)-4,5-Dihydro-1,2-Benzothiazepin-2(3h)-Yl]-3-Hydroxy-1-Phenylbutan-2-Yl}carbamate
{(2S,3R)-4-[(4R)-7-Fluoro-4-isopropyl-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-[(4R)-7-fluoro-4,5-dihydro-4-(1-methylethyl)-1,1-dioxido-1,2-benzothiazepin-2(3H)-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester [ACD/Index Name]
23L

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: 1.603
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 4014.68
ACD/KOC (pH 5.5): 13215.59
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 4014.27
ACD/KOC (pH 7.4): 13214.24
Polar Surface Area: 114 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 402.8±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement