ChemSpider 2D Image | (2E,4E,7E,9R)-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]-9-methoxy-2,4,7-decatrienoic acid | C32H49NO11

(2E,4E,7E,9R)-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]-9-methoxy-2,4,7-decatrienoic acid

  • Molecular FormulaC32H49NO11
  • Average mass623.732 Da
  • Monoisotopic mass623.330566 Da
  • ChemSpider ID553060

  • 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,9R)-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]-9-methoxy-2,4,7-decatrienoic acid [ACD/IUPAC Name]
(2E,4E,7E,9R)-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]-9-methoxy-2,4,7-decatriensäure [German] [ACD/IUPAC Name]
Acide (2E,4E,7E,9R)-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]di oxin-6-yl]-9-méthoxy-2,4,7-décatriénoïque [French] [ACD/IUPAC Name]
10-{4-[2-Hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-acetylamino]-8-methoxy-7,7-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yl}-9-methoxy-deca-2,4,7-trienoic acid
17-methoxy-6-hydroxy-18-en-theopederin G
rel-(2E,4E,7E)-10-[(4R,4aR,6S,8R,8aS)-4-({(2R)-2-hydroxy-2-[(2S,5S,6S)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetyl}amino)-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-
Theopederin K

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

Density: 1.2±0.1 g/cm3
Boiling Point: 789.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.8±6.0 kJ/mol
Flash Point: 431.2±32.9 °C
Index of Refraction: 1.545
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 32.13
ACD/KOC (pH 5.5): 207.83
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.28
Polar Surface Area: 151 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 513.7±5.0 cm3

Click to predict properties on the Chemicalize site


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