ChemSpider 2D Image | (2E)-3-{(1R,2R,4aR,5S,6S,8S,8aR)-5,6-Dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,9R,10S,11S)-5,7,9,11-tetrahydroxy-10,12-dimethyl-2-tridecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-2-methylacryl ic acid | C32H54O8

(2E)-3-{(1R,2R,4aR,5S,6S,8S,8aR)-5,6-Dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,9R,10S,11S)-5,7,9,11-tetrahydroxy-10,12-dimethyl-2-tridecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-2-methylacryl ic acid

  • Molecular FormulaC32H54O8
  • Average mass566.766 Da
  • Monoisotopic mass566.381897 Da
  • ChemSpider ID58196527

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2E)-3-{(1R,2R,4aR,5S,6S,8S,8aR)-5,6-Dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,9R,10S,11S)-5,7,9,11-tetrahydroxy-10,12-dimethyl-2-tridecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-2-methylacryl ic acid [ACD/IUPAC Name]
(2E)-3-{(1R,2R,4aR,5S,6S,8S,8aR)-5,6-Dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,9R,10S,11S)-5,7,9,11-tetrahydroxy-10,12-dimethyl-2-tridecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}-2-methylacryl säure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3-[(1R,2R,4aR,5S,6S,8S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-5,6-dihydroxy-3,4a,8-trimethyl-2-[(1E,4S,6R,8R,9S,10S)-4,6,8,10-tetrahydroxy-1,9,11-trimethyl-1-dodecen-1-yl]-1-napht halenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{(1R,2R,4aR,5S,6S,8S,8aR)-5,6-dihydroxy-3,4a,8-triméthyl-2-[(2E,5S,7R,9R,10S,11S)-5,7,9,11-tétrahydroxy-10,12-diméthyl-2-tridécén-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}-2-méthyl acrylique [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: 759.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.3±6.0 kJ/mol
Flash Point: 427.3±29.4 °C
Index of Refraction: 1.573
Molar Refractivity: 158.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 75.46
ACD/KOC (pH 5.5): 460.30
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 7.41
Polar Surface Area: 159 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 479.7±3.0 cm3

Click to predict properties on the Chemicalize site


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