ChemSpider 2D Image | (3Z,5R)-3-[{(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-Dimethyl-2-oxiranyl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-5-isopropyl-1-methyl-2,4-pyrrolidinedione | C25H37NO4

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

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID40256685

  • 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

(3Z,5R)-3-[{(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-Diméthyl-2-oxiranyl]-3,8-diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}(hydroxy)méthylène]-5-isopropyl-1-méthyl-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
(3Z,5R)-3-[{(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-Dimethyl-2-oxiranyl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-5-isopropyl-1-methyl-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3Z,5R)-3-[{(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-Dimethyl-2-oxiranyl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}(hydroxy)methylen]-5-isopropyl-1-methyl-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-[[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiranyl]-1,2,4a,5,6,7,8,8a-octahydro-3,8-dimethyl-1-naphthalenyl]hydroxymethylene]-1-methyl-5-(1-methylethyl)-, (3Z,5R)- [ACD/Index Name]
Trichobotrysin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 77.09
ACD/KOC (pH 5.5): 395.12
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 6.82
Polar Surface Area: 70 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 369.9±3.0 cm3

Click to predict properties on the Chemicalize site


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