ChemSpider 2D Image | (3E)-3-[(2,5-Dioxo-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]ethyl}-2,5-dihydro-1H-pyrrol-1-yl)methylene]-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a ,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid | C40H59NO4

(3E)-3-[(2,5-Dioxo-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]ethyl}-2,5-dihydro-1H-pyrrol-1-yl)methylene]-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a ,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid

  • Molecular FormulaC40H59NO4
  • Average mass617.901 Da
  • Monoisotopic mass617.444397 Da
  • ChemSpider ID26366092

  • 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

(3E)-3-[(2,5-Dioxo-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]ethyl}-2,5-dihydro-1H-pyrrol-1-yl)methylene]-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a ,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid [ACD/IUPAC Name]
(3E)-3-[(2,5-Dioxo-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]ethyl}-2,5-dihydro-1H-pyrrol-1-yl)methylen]-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a, 7,8,8a-octahydro-1-naphthalinyl]pentansäure [German] [ACD/IUPAC Name]
1-Naphthalenepentanoic acid, β-[[2,5-dihydro-3-[2-[(1S,2R,4aR,8aR)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]ethyl]-2,5-dioxo-1H-pyrrol-1-yl]methylene]-1,2,3,4,4a,7,8,8a-octah ydro-1,2,4a,5-tetramethyl-, (βE,1S,2R,4aR,8aR)- [ACD/Index Name]
Acide (3E)-3-[(2,5-dioxo-3-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]éthyl}-2,5-dihydro-1H-pyrrol-1-yl)méthylène]-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tétraméthyl-1,2,3 ,4,4a,7,8,8a-octahydro-1-naphtalényl]pentanoïque [French] [ACD/IUPAC Name]
LONGIMIDE A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 695.9±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 111.1±6.0 kJ/mol
Flash Point: 374.7±32.1 °C
Index of Refraction: 1.545
Molar Refractivity: 183.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 13.13
ACD/LogD (pH 5.5): 10.29
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2410678.00
ACD/LogD (pH 7.4): 8.52
ACD/BCF (pH 7.4): 319676.81
ACD/KOC (pH 7.4): 40424.72
Polar Surface Area: 75 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 579.2±3.0 cm3

Click to predict properties on the Chemicalize site


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