ChemSpider 2D Image | (2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[3-(cyclopropylamino)cyclopentyl]sulfanyl}acetate | C30H47NO4S

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

  • Molecular FormulaC30H47NO4S
  • Average mass517.763 Da
  • Monoisotopic mass517.322571 Da
  • ChemSpider ID13135512

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[3-(cyclopropylamino)cyclopentyl]sulfanyl}acetate [ACD/IUPAC Name]
(2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[3-(cyclopropylamino)cyclopentyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[3-(Cyclopropylamino)cyclopentyl]sulfanyl}acétate de (2R,3S,4S,6R,7R,8R,14R)-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-[[3-(cyclopropylamino)cyclopentyl]thio]-, (4R,5S,6S,8R,9R,9aR,10R)-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: 1.2±0.1 g/cm3
Boiling Point: 608.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 322.0±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 145.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 16.16
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 110.88
ACD/KOC (pH 7.4): 348.10
Polar Surface Area: 101 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 444.9±5.0 cm3

Click to predict properties on the Chemicalize site


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