ChemSpider 2D Image | (2E)-2-Methyl-3-{(1S,2R,4aS,5S,6S,7S,8aS)-5,6,7-trihydroxy-4a,8-dimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethyl-2-undecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}acrylic acid | C29H48O8

(2E)-2-Methyl-3-{(1S,2R,4aS,5S,6S,7S,8aS)-5,6,7-trihydroxy-4a,8-dimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethyl-2-undecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}acrylic acid

  • Molecular FormulaC29H48O8
  • Average mass524.687 Da
  • Monoisotopic mass524.334900 Da
  • ChemSpider ID78441606

  • 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)-2-Methyl-3-{(1S,2R,4aS,5S,6S,7S,8aS)-5,6,7-trihydroxy-4a,8-dimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethyl-2-undecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}acrylic acid [ACD/IUPAC Name]
(2E)-2-Methyl-3-{(1S,2R,4aS,5S,6S,7S,8aS)-5,6,7-trihydroxy-4a,8-dimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethyl-2-undecen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3-[(1S,2R,4aS,5S,6S,7S,8aS)-1,2,4a,5,6,7,8,8a-octahydro-5,6,7-trihydroxy-4a,8-dimethyl-2-[(1E,4S,6R,7S,8S)-4,6,8-trihydroxy-1,7,9-trimethyl-1-decen-1-yl]-1-naphthalenyl]-, ( 2E)- [ACD/Index Name]
Acide (2E)-2-méthyl-3-{(1S,2R,4aS,5S,6S,7S,8aS)-5,6,7-trihydroxy-4a,8-diméthyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-diméthyl-2-undécén-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}acrylique [French] [ACD/IUPAC Name]
Nahuoic acid B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 740.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.3±6.0 kJ/mol
Flash Point: 415.5±29.4 °C
Index of Refraction: 1.589
Molar Refractivity: 144.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 12.28
ACD/KOC (pH 5.5): 123.74
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.98
Polar Surface Area: 159 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 427.8±3.0 cm3

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