ChemSpider 2D Image | (2R,3R,3aR,4S,6R,8R,10Z,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-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-8-yl nicotinate | C36H45NO13

(2R,3R,3aR,4S,6R,8R,10Z,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-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-8-yl nicotinate

  • Molecular FormulaC36H45NO13
  • Average mass699.741 Da
  • Monoisotopic mass699.289063 Da
  • ChemSpider ID81368687

  • 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

(2R,3R,3aR,4S,6R,8R,10Z,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-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-8-yl-nicotinat [German] [ACD/IUPAC Name]
(2R,3R,3aR,4S,6R,8R,10Z,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-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-8-yl nicotinate [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (2R,3R,3aR,4S,6R,8R,10Z,12R,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-2,9,9,12-tetramethyl-5-methylene-13-oxo-1H-cyclopentacyclododecen- 8-yl ester [ACD/Index Name]
Nicotinate de (2R,3R,3aR,4S,6R,8R,10Z,12R,13aR)-2,3,4,6,13a-pentaacétoxy-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-8-yle [French] [ACD/IUPAC Name]
210108-85-3 [RN]
Jatrophane 1
MFCD28385989

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 174.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1864.04
ACD/KOC (pH 5.5): 7622.66
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1871.26
ACD/KOC (pH 7.4): 7652.18
Polar Surface Area: 188 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 555.2±5.0 cm3

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