ChemSpider 2D Image | (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-2,3,7,8-Tetraacetoxy-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-6-yl benzoat e | C39H52O13

(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-2,3,7,8-Tetraacetoxy-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-6-yl benzoat e

  • Molecular FormulaC39H52O13
  • Average mass728.822 Da
  • Monoisotopic mass728.340820 Da
  • ChemSpider ID90663520

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-2,3,7,8-Tetraacetoxy-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylen-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-6-yl-benzoat [German] [ACD/IUPAC Name]
(2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-2,3,7,8-Tetraacetoxy-13a-hydroxy-4-isobutoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-6-yl benzoat e [ACD/IUPAC Name]
4H-Cyclopentacyclododecen-4-one, 1,2,9,10-tetrakis(acetyloxy)-11-(benzoyloxy)-1,2,3,3a,5,8,9,10,11,12,13,13a-dodecahydro-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-13-(2-methylpropoxy)-, (1R,2R,3aR,5 S,6E,9S,10S,11S,13R,13aS)- [ACD/Index Name]
Benzoate de (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13aR)-2,3,7,8-tétraacétoxy-13a-hydroxy-4-isobutoxy-2,9,9,12-tétraméthyl-5-méthylène-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodécahydro-1H-cyclopenta[12]annulén- 6-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 207.5±26.4 °C
Index of Refraction: 1.542
Molar Refractivity: 187.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13877.27
ACD/KOC (pH 5.5): 32110.64
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13874.52
ACD/KOC (pH 7.4): 32104.30
Polar Surface Area: 178 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 596.0±5.0 cm3

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