ChemSpider 2D Image | (2R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,13-Triacetoxy-3-(benzoyloxy)-7,13a-dihydroxy-6-(isobutyryloxy)-2,9,9,12-tetramethyl-5-methylene-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annu len-8-yl nicotinate | C43H53NO14

(2R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,13-Triacetoxy-3-(benzoyloxy)-7,13a-dihydroxy-6-(isobutyryloxy)-2,9,9,12-tetramethyl-5-methylene-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annu len-8-yl nicotinate

  • Molecular FormulaC43H53NO14
  • Average mass807.879 Da
  • Monoisotopic mass807.346619 Da
  • ChemSpider ID65013352

  • 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

(2R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,13-Triacetoxy-3-(benzoyloxy)-7,13a-dihydroxy-6-(isobutyryloxy)-2,9,9,12-tetramethyl-5-methylen-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annul en-8-yl-nicotinat [German] [ACD/IUPAC Name]
(2R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,13-Triacetoxy-3-(benzoyloxy)-7,13a-dihydroxy-6-(isobutyryloxy)-2,9,9,12-tetramethyl-5-methylene-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annu len-8-yl nicotinate [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (2R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,13-tris(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-6-(2-me thyl-1-oxopropoxy)-1H-cyclopentacyclododecen-8-yl ester [ACD/Index Name]
Nicotinate de (2R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,13-triacétoxy-3-(benzoyloxy)-7,13a-dihydroxy-6-(isobutyryloxy)-2,9,9,12-tétraméthyl-5-méthylène-2,3,3a,4,5,6,7,8,9,12,13,13a-dodécahydro-1H-cycl openta[12]annulén-8-yle [French] [ACD/IUPAC Name]
210108-87-5 [RN]
Jatrophane 3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 809.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 443.6±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 206.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14039.20
ACD/KOC (pH 5.5): 32343.15
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14092.14
ACD/KOC (pH 7.4): 32465.11
Polar Surface Area: 211 Å2
Polarizability: 82.0±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 628.4±5.0 cm3

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