ChemSpider 2D Image | (2R,2aS,3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-13-Acetoxy-3-acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyloctadecahydro-1H-cyclobuta[i]chrysen-4-yl 3-hydroxybutanoate | C33H52O7

(2R,2aS,3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-13-Acetoxy-3-acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyloctadecahydro-1H-cyclobuta[i]chrysen-4-yl 3-hydroxybutanoate

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID8706306

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(2R,2aS,3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-13-Acetoxy-3-acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyloctadecahydro-1H-cyclobuta[i]chrysen-4-yl 3-hydroxybutanoate [ACD/IUPAC Name]
(2R,2aS,3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-13-Acetoxy-3-acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyloctadecahydro-1H-cyclobuta[i]chrysen-4-yl-3-hydroxybutanoat [German] [ACD/IUPAC Name]
3-Hydroxybutanoate de (2R,2aS,3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-13-acétoxy-3-acétyl-8-éthyl-2-hydroxy-5b,8,11a-triméthyloctadécahydro-1H-cyclobuta[i]chrysén-4-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-, (2R,2aS,3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-acetyl-13-(acetyloxy)-8-ethyloctadecahydro-2-hydroxy-5b,8,11a-trimethyl-1H-cyclobuta[i]chrysen-4-yl ester [ACD/Index Name]
clavulolactone I

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

Density: 1.2±0.1 g/cm3
Boiling Point: 651.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±6.0 kJ/mol
Flash Point: 198.8±25.0 °C
Index of Refraction: 1.547
Molar Refractivity: 151.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10901.96
ACD/KOC (pH 5.5): 27016.86
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10901.96
ACD/KOC (pH 7.4): 27016.86
Polar Surface Area: 110 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 477.6±5.0 cm3

Click to predict properties on the Chemicalize site


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