ChemSpider 2D Image | (2R,3R,4S,5R,7S,8S,9S,13S,14S,15R)-5-benzoyloxy-15-hydroxy-7-isobutanoyloxy-2,3,8,9,14-penta-acetoxyjatropha-6(17),11E-diene | C39H56O10

(2R,3R,4S,5R,7S,8S,9S,13S,14S,15R)-5-benzoyloxy-15-hydroxy-7-isobutanoyloxy-2,3,8,9,14-penta-acetoxyjatropha-6(17),11E-diene

  • Molecular FormulaC39H56O10
  • Average mass684.856 Da
  • Monoisotopic mass684.387329 Da
  • ChemSpider ID32033820

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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(2R,3R,4S,5R,7S,8S,9S,13S,14S,15R)-5-benzoyloxy-15-hydroxy-7-isobutanoyloxy-2,3,8,9,14-penta-acetoxyjatropha-6(17),11E-diene
(3R,3aR,4R,6S,7R,8S,10E,12S,13S,13aS)-7,8,13-Triacetoxy-13a-hydroxy-6-isobutoxy-2,2,3,9,9,12-hexamethyl-5-methylen-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-4-yl-benzoat [German] [ACD/IUPAC Name]
(3R,3aR,4R,6S,7R,8S,10E,12S,13S,13aS)-7,8,13-Triacetoxy-13a-hydroxy-6-isobutoxy-2,2,3,9,9,12-hexamethyl-5-methylene-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-4-yl benzoate [ACD/IUPAC Name]
3aH-Cyclopentacyclododecene-3a,4,9,10,13-pentol, 1,2,3,4,5,8,9,10,11,12,13,13a-dodecahydro-1,2,2,5,8,8-hexamethyl-12-methylene-11-(2-methylpropoxy)-, 4,9,10-triacetate 13-benzoate, (1R,3aS,4S,5S,6E,9S ,10R,11S,13R,13aR)- [ACD/Index Name]
Benzoate de (3R,3aR,4R,6S,7R,8S,10E,12S,13S,13aS)-7,8,13-triacétoxy-13a-hydroxy-6-isobutoxy-2,2,3,9,9,12-hexaméthyl-5-méthylène-2,3,3a,4,5,6,7,8,9,12,13,13a-dodécahydro-1H-cyclopenta[12]annulén-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 679.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 193.5±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 185.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 8.40
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 439084.00
ACD/KOC (pH 5.5): 380634.16
ACD/LogD (pH 7.4): 7.73
ACD/BCF (pH 7.4): 439083.50
ACD/KOC (pH 7.4): 380633.75
Polar Surface Area: 135 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 597.3±5.0 cm3

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