ChemSpider 2D Image | (1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-Acetoxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0~1,12~.0~5,7~]hexadec-10-en-8-yl benzoate | C29H36O8

(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-Acetoxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl benzoate

  • Molecular FormulaC29H36O8
  • Average mass512.591 Da
  • Monoisotopic mass512.241028 Da
  • ChemSpider ID34249416

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-Acetoxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl benzoate [ACD/IUPAC Name]
(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-Acetoxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl-benzoat [German] [ACD/IUPAC Name]
4a,7a-Epoxy-5H-cyclopenta[a]cyclopropa[f]cycloundecen-4(1H)-one, 7-(acetyloxy)-11-(benzoyloxy)-1a,2,3,6,7,10,11,11a-octahydro-2,10-dihydroxy-1,1,3,6,9-pentamethyl-, (1aR,2R,3R,4aR,6S,7S,7aS,8E,10R,11R ,11aS)- [ACD/Index Name]
Benzoate de (1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acétoxy-4,9-dihydroxy-3,6,6,10,14-pentaméthyl-2-oxo-16-oxatétracyclo[10.3.1.01,12.05,7]hexadéc-10-én-8-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 650.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 210.9±25.0 °C
Index of Refraction: 1.595
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 527.00
ACD/KOC (pH 5.5): 3089.42
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 527.00
ACD/KOC (pH 7.4): 3089.41
Polar Surface Area: 123 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 392.1±5.0 cm3

Click to predict properties on the Chemicalize site


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