ChemSpider 2D Image | (3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Dimethyl-2-[(1E)-1-propen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-5-(1-hydroxyethyl)-2,4-pyrrolidinedione | C22H31NO4

(3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Dimethyl-2-[(1E)-1-propen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-5-(1-hydroxyethyl)-2,4-pyrrolidinedione

  • Molecular FormulaC22H31NO4
  • Average mass373.486 Da
  • Monoisotopic mass373.225311 Da
  • ChemSpider ID24692867

  • 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

(3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Diméthyl-2-[(1E)-1-propén-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}(hydroxy)méthylène]-5-(1-hydroxyéthyl)-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
(3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Dimethyl-2-[(1E)-1-propen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-5-(1-hydroxyethyl)-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Dimethyl-2-[(1E)-1-propen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}(hydroxy)methylen]-5-(1-hydroxyethyl)-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 5-(1-hydroxyethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-[(1E)-1-propen-1-yl]-1-naphthalenyl]methylene]-, (3E,5S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464766/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 297.7±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 9.30
ACD/KOC (pH 5.5): 74.43
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 87 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 315.8±3.0 cm3

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