ChemSpider 2D Image | Nahuoic acid A | C30H50O7

Nahuoic acid A

  • Molecular FormulaC30H50O7
  • Average mass522.714 Da
  • Monoisotopic mass522.355652 Da
  • ChemSpider ID28466280

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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(2E)-3-{(1R,2R,4aR,5R,7R,8R,8aS)-5,7-Dihydroxy-3,4a,8-trimethyl-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}-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-{(1R,2R,4aR,5R,7R,8R,8aS)-5,7-Dihydroxy-3,4a,8-trimethyl-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}-2-methylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3-[(1R,2R,4aR,5R,7R,8R,8aS)-1,2,4a,5,6,7,8,8a-octahydro-5,7-dihydroxy-3,4a,8-trimethyl-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)-3-{(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-triméthyl-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}-2-méthylacrylique [French] [ACD/IUPAC Name]
Nahuoic acid A
(2E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylprop-2-enoic acid
nahuoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 712.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.0±6.0 kJ/mol
Flash Point: 398.6±29.4 °C
Index of Refraction: 1.570
Molar Refractivity: 147.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 91.76
ACD/KOC (pH 5.5): 528.87
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 8.51
Polar Surface Area: 138 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 448.8±3.0 cm3

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