ChemSpider 2D Image | (3Z,5R)-5-[(2S)-2-Butanyl]-3-[{(1S,2S,4aR,8S,8aR)-2-[(2E)-2-buten-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-1-methyl-2,4-pyrrolidinedione | C26H39NO3

(3Z,5R)-5-[(2S)-2-Butanyl]-3-[{(1S,2S,4aR,8S,8aR)-2-[(2E)-2-buten-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-1-methyl-2,4-pyrrolidinedione

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID40256688

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3Z,5R)-5-[(2S)-2-Butanyl]-3-[{(1S,2S,4aR,8S,8aR)-2-[(2E)-2-butén-2-yl]-3,8-diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}(hydroxy)méthylène]-1-méthyl-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
(3Z,5R)-5-[(2S)-2-Butanyl]-3-[{(1S,2S,4aR,8S,8aR)-2-[(2E)-2-buten-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-1-methyl-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3Z,5R)-5-[(2S)-2-Butanyl]-3-[{(1S,2S,4aR,8S,8aR)-2-[(2E)-2-buten-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}(hydroxy)methylen]-1-methyl-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-[hydroxy[(1S,2S,4aR,8S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-3,8-dimethyl-2-[(1E)-1-methyl-1-propen-1-yl]-1-naphthalenyl]methylene]-1-methyl-5-[(1S)-1-methylpropyl]-, (3Z,5R)- [ACD/Index Name]
Trichobotrysin E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 290.4±30.1 °C
Index of Refraction: 1.531
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 1855.18
ACD/KOC (pH 5.5): 4081.21
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 31.42
ACD/KOC (pH 7.4): 69.11
Polar Surface Area: 58 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 390.6±3.0 cm3

Click to predict properties on the Chemicalize site


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