ChemSpider 2D Image | (2E,4E,6E,11R)-11-Hydroxy-12-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][ 1,3]dioxin-6-yl]-2,4,6-dodecatrienoic acid | C32H49NO11

(2E,4E,6E,11R)-11-Hydroxy-12-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][ 1,3]dioxin-6-yl]-2,4,6-dodecatrienoic acid

  • Molecular FormulaC32H49NO11
  • Average mass623.732 Da
  • Monoisotopic mass623.330566 Da
  • ChemSpider ID9976701

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2E,4E,6E,11R)-11-Hydroxy-12-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][ 1,3]dioxin-6-yl]-2,4,6-dodecatrienoic acid [ACD/IUPAC Name]
(2E,4E,6E,11R)-11-Hydroxy-12-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylentetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1 ,3]dioxin-6-yl]-2,4,6-dodecatriensäure [German] [ACD/IUPAC Name]
Acide (2E,4E,6E,11R)-11-hydroxy-12-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-diméthyl-4-méthylènetétrahydro-2H-pyran-2-yl]acétyl}amino)-8-méthoxy-7,7-diméthylhexahydropyrano[3 ,2-d][1,3]dioxin-6-yl]-2,4,6-dodécatriénoïque [French] [ACD/IUPAC Name]
theopederin I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 823.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.2±6.0 kJ/mol
Flash Point: 451.6±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 161.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 7.64
ACD/KOC (pH 5.5): 70.47
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 173 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 496.3±5.0 cm3

Click to predict properties on the Chemicalize site


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