ChemSpider 2D Image | (1aR,2Z,4aR,6S,7S,7aR,8S,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl nicotinate | C30H37NO7

(1aR,2Z,4aR,6S,7S,7aR,8S,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl nicotinate

  • Molecular FormulaC30H37NO7
  • Average mass523.617 Da
  • Monoisotopic mass523.257019 Da
  • ChemSpider ID57256959

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,2Z,4aR,6S,7S,7aR,8S,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylen-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl-nicotinat [German] [ACD/IUPAC Name]
(1aR,2Z,4aR,6S,7S,7aR,8S,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl nicotinate [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (1aR,2Z,4aR,6S,7S,7aR,8S,11aS)-4a,8-bis(acetyloxy)-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-9-methylene-4-oxo-1H-cyclopenta[a]cyclopropa[f]cycloundecen -7-yl ester [ACD/Index Name]
Nicotinate de (1aR,2Z,4aR,6S,7S,7aR,8S,11aS)-4a,8-diacétoxy-1,1,3,6-tétraméthyl-9-méthylène-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodécahydro-1H-cyclopenta[a]cyclopropa[f][11]annulén-7-yle [French] [ACD/IUPAC Name]
218916-53-1 [RN]
Euphorbia factor L8

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14015.18
ACD/KOC (pH 5.5): 32302.27
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14070.26
ACD/KOC (pH 7.4): 32429.20
Polar Surface Area: 109 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 431.8±5.0 cm3

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