ChemSpider 2D Image | (2R,4S,6R,7S,8R,14S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[3-(hydroxyamino)cyclohexyl]sulfanyl}acetate | C28H45NO5S

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

  • Molecular FormulaC28H45NO5S
  • Average mass507.726 Da
  • Monoisotopic mass507.301849 Da
  • ChemSpider ID13080787

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(2R,4S,6R,7S,8R,14S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[3-(hydroxyamino)cyclohexyl]sulfanyl}acetate [ACD/IUPAC Name]
(2R,4S,6R,7S,8R,14S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[3-(hydroxyamino)cyclohexyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[3-(Hydroxyamino)cyclohexyl]sulfanyl}acétate de (2R,4S,6R,7S,8R,14S)-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-(hydroxyamino)cyclohexyl]thio]-, (4R,6S,8R,9S,9aR,10S)-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: 620.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 329.3±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 501.31
ACD/KOC (pH 5.5): 1945.56
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2154.59
ACD/KOC (pH 7.4): 8361.82
Polar Surface Area: 121 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 428.2±5.0 cm3

Click to predict properties on the Chemicalize site


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