ChemSpider 2D Image | (1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-10,11,13-Triacetoxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C33H40O11

(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-10,11,13-Triacetoxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate

  • Molecular FormulaC33H40O11
  • Average mass612.664 Da
  • Monoisotopic mass612.257080 Da
  • ChemSpider ID8230065

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-10,11,13-Triacetoxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylen-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl-benzoat [German] [ACD/IUPAC Name]
(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-10,11,13-Triacetoxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate [ACD/IUPAC Name]
1H-Cyclopentacyclododecene-4,9-dione, 10,11,13-tris(acetyloxy)-1-(benzoyloxy)-2,3,3a,5,8,10,11,12,13,13a-decahydro-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-, (1S,2S,3aR,5S,6E,10R,11S,13R,13aR)- [ACD/Index Name]
Benzoate de (1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-10,11,13-triacétoxy-3a-hydroxy-2,5,8,8-tétraméthyl-12-méthylène-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodécahydro-1H-cyclopenta[12]annulén-1-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443723/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 681.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 208.6±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 659.86
ACD/KOC (pH 5.5): 3628.82
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 659.81
ACD/KOC (pH 7.4): 3628.56
Polar Surface Area: 160 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 487.1±5.0 cm3

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