ChemSpider 2D Image | (2E,4E,7E,9S)-9-Hydroxy-10-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1, 3]dioxin-6-yl]-2,4,7-decatrienoic acid | C31H47NO11

(2E,4E,7E,9S)-9-Hydroxy-10-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1, 3]dioxin-6-yl]-2,4,7-decatrienoic acid

  • Molecular FormulaC31H47NO11
  • Average mass609.705 Da
  • Monoisotopic mass609.314941 Da
  • ChemSpider ID24604807

  • 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,7E,9S)-9-Hydroxy-10-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1, 3]dioxin-6-yl]-2,4,7-decatrienoic acid [ACD/IUPAC Name]
(2E,4E,7E,9S)-9-Hydroxy-10-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylentetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3 ]dioxin-6-yl]-2,4,7-decatriensäure [German] [ACD/IUPAC Name]
Acide (2E,4E,7E,9S)-9-hydroxy-10-[(4S,4aS,6R,8S,8aR)-4-({(2S)-2-hydroxy-2-[(2R,5R,6R)-2-méthoxy-5,6-diméthyl-4-méthylènetétrahydro-2H-pyran-2-yl]acétyl}amino)-8-méthoxy-7,7-diméthylhexahydropyrano[3,2 -d][1,3]dioxin-6-yl]-2,4,7-décatriénoïque [French] [ACD/IUPAC Name]
Theopederin L

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

Density: 1.2±0.1 g/cm3
Boiling Point: 799.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.4±6.0 kJ/mol
Flash Point: 437.4±32.9 °C
Index of Refraction: 1.557
Molar Refractivity: 157.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 15.72
ACD/KOC (pH 5.5): 124.09
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.96
Polar Surface Area: 162 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 489.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement