ChemSpider 2D Image | (1S,2S,4S,7R,9S,10S,11R,14S)-4-Acetoxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0~1,12~.0~3,10~.0~4,7~]octadec-12-en-2-yl benzoate | C29H34O10

(1S,2S,4S,7R,9S,10S,11R,14S)-4-Acetoxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl benzoate

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID8590402

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,2S,4S,7R,9S,10S,11R,14S)-4-Acetoxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,4S,7R,9S,10S,11R,14S)-4-Acetoxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl-benzoat [German] [ACD/IUPAC Name]
1H-5,8a-(Methanooxymethano)cyclopenta[6,7]naphth[2,1-b]oxet-12-one, 9b-(acetyloxy)-9-(benzoyloxy)-2a,3,4,4a,5,7,8,9,9a,9b-decahydro-4,5,7-trihydroxy-4a,6,10,10-tetramethyl-, (2aR,4S,4aS,5R,7S,8aS,9S,9 bS)- [ACD/Index Name]
Benzoate de (1S,2S,4S,7R,9S,10S,11R,14S)-4-acétoxy-9,11,14-trihydroxy-10,13,16,16-tétraméthyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadéc-12-én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 711.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 233.5±26.4 °C
Index of Refraction: 1.635
Molar Refractivity: 134.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.99
ACD/KOC (pH 5.5): 596.77
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.98
ACD/KOC (pH 7.4): 596.66
Polar Surface Area: 149 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 375.3±5.0 cm3

Click to predict properties on the Chemicalize site


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