Found 1 result

Search term: 78439782 (Found by CSID)
ChemSpider 2D Image | (3E)-3-{[(1R,2S,4aR,7R,8R,8aR)-2-{[(2R,3S,5S,6R,8S,9S)-8-(3,5-Dihydroxyphenyl)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl}-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]( hydroxy)methylene}-5-hydroxy-2,4-pyrrolidinedione | C36H49NO9

(3E)-3-{[(1R,2S,4aR,7R,8R,8aR)-2-{[(2R,3S,5S,6R,8S,9S)-8-(3,5-Dihydroxyphenyl)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl}-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]( hydroxy)methylene}-5-hydroxy-2,4-pyrrolidinedione

  • Molecular FormulaC36H49NO9
  • Average mass639.776 Da
  • Monoisotopic mass639.340759 Da
  • ChemSpider ID78439782

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3E)-3-{[(1R,2S,4aR,7R,8R,8aR)-2-{[(2R,3S,5S,6R,8S,9S)-8-(3,5-Dihydroxyphényl)-3,5,9-triméthyl-1,7-dioxaspiro[5.5]undéc-2-yl]méthyl}-7-hydroxy-3,8-diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl](h ydroxy)méthylène}-5-hydroxy-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
(3E)-3-{[(1R,2S,4aR,7R,8R,8aR)-2-{[(2R,3S,5S,6R,8S,9S)-8-(3,5-Dihydroxyphenyl)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl}-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]( hydroxy)methylene}-5-hydroxy-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3E)-3-{[(1R,2S,4aR,7R,8R,8aR)-2-{[(2R,3S,5S,6R,8S,9S)-8-(3,5-Dihydroxyphenyl)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl}-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]( hydroxy)methylen}-5-hydroxy-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-[[(1R,2S,4aR,7R,8R,8aR)-2-[[(2R,3S,5S,6R,8S,9S)-8-(3,5-dihydroxyphenyl)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-1,2,4a,5,6,7,8,8a-octahydro-7-hydroxy-3,8-dimethyl -1-naphthalenyl]hydroxymethylene]-5-hydroxy-, (3E)- [ACD/Index Name]
Integramycin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 853.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.0±3.0 kJ/mol
Flash Point: 470.0±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 169.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 142.77
ACD/KOC (pH 5.5): 999.68
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 25.38
Polar Surface Area: 166 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 475.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement