ChemSpider 2D Image | (1S,2R,3S,4S,6R,7R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-(~2~H_3_)methyl-1-(D-valylamino)(3,3,3-~2~H_3_)-2-propanyl]sulfanyl}acetate | C31H46D6N2O5S

(1S,2R,3S,4S,6R,7R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-(2H3)methyl-1-(D-valylamino)(3,3,3-2H3)-2-propanyl]sulfanyl}acetate

  • Molecular FormulaC31H46D6N2O5S
  • Average mass570.857 Da
  • Monoisotopic mass570.397339 Da
  • ChemSpider ID123961928

  • defined stereocentres - 8 of 9 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,2R,3S,4S,6R,7R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-(2H3)methyl-1-(D-valylamino)(3,3,3-2H3)-2-propanyl]sulfanyl}acetate [ACD/IUPAC Name]
(1S,2R,3S,4S,6R,7R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[2-(2H3)methyl-1-(D-valylamino)(3,3,3-2H3)-2-propanyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[2-(2H3)Méthyl-1-(D-valylamino)(3,3,3-2H3)-2-propanyl]sulfanyl}acétate de (1S,2R,3S,4S,6R,7R,8R)-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-[[1-[[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]methyl]-1-(methyl-d3)ethyl-2,2,2-d3]thio]-, (3aS,4R,5S,6S,8R,9R,9aR)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propa no-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: 672.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±6.0 kJ/mol
Flash Point: 360.6±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 158.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 10.32
ACD/KOC (pH 5.5): 39.94
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 524.24
ACD/KOC (pH 7.4): 2029.70
Polar Surface Area: 144 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 498.6±5.0 cm3

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