ChemSpider 2D Image | (2S,3R,4R,6S,7S,8S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate | C28H47NO4S

(2S,3R,4R,6S,7S,8S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate

  • Molecular FormulaC28H47NO4S
  • Average mass493.742 Da
  • Monoisotopic mass493.322571 Da
  • ChemSpider ID78076729

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2S,3R,4R,6S,7S,8S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate [ACD/IUPAC Name]
(2S,3R,4R,6S,7S,8S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[2-(diethylamino)ethyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[2-(Diéthylamino)éthyl]sulfanyl}acétate de (2S,3R,4R,6S,7S,8S)-3-hydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(diethylamino)ethyl]thio]-, (4S,5R,6R,8S,9S,9aS)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 294.3±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.08
ACD/KOC (pH 5.5): 22.64
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 56.59
ACD/KOC (pH 7.4): 141.12
Polar Surface Area: 92 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 447.3±5.0 cm3

Click to predict properties on the Chemicalize site


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