ChemSpider 2D Image | Scutebarbatine L(rel) | C33H41NO9

Scutebarbatine L(rel)

  • Molecular FormulaC33H41NO9
  • Average mass595.680 Da
  • Monoisotopic mass595.278137 Da
  • ChemSpider ID35518015

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,2S,3R,4R,4aS,8aR)-2-[(2-Acetoxy-3-methylbutanoyl)oxy]-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl nicotinate [ACD/IUPAC Name]
(1R,2S,3R,4R,4aS,8aR)-2-[(2-Acetoxy-3-methylbutanoyl)oxy]-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalinyl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (1R,2S,3R,4R,4aS,8aR)-2-[2-(acetyloxy)-3-methyl-1-oxobutoxy]-4-[(E)-2-(2,5-dihydro-5-oxo-3-furanyl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-3,4,8,8a-tetramethyl-1-naph thalenyl ester [ACD/Index Name]
Nicotinate de (1R,2S,3R,4R,4aS,8aR)-2-[(2-acétoxy-3-méthylbutanoyl)oxy]-3-hydroxy-3,4,8,8a-tétraméthyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]-1,2,3,4,4a,5,6,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Scutebarbatine L(rel)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 384.7±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1667.44
ACD/KOC (pH 5.5): 7038.11
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1673.92
ACD/KOC (pH 7.4): 7065.46
Polar Surface Area: 138 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 474.2±5.0 cm3

Click to predict properties on the Chemicalize site


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