ChemSpider 2D Image | Methyl (2E,4E,6E)-9-[(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]dioxi n-6-yl]-8-methoxy-2,4,6-nonatrienoate | C32H49NO11

Methyl (2E,4E,6E)-9-[(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]dioxi n-6-yl]-8-methoxy-2,4,6-nonatrienoate

  • Molecular FormulaC32H49NO11
  • Average mass623.732 Da
  • Monoisotopic mass623.330566 Da
  • ChemSpider ID9072696

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2E,4E,6E)-9-[(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] -8-méthoxy-2,4,6-nonatriénoate de méthyle [French] [ACD/IUPAC Name]
Methyl (2E,4E,6E)-9-[(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]dioxi n-6-yl]-8-methoxy-2,4,6-nonatrienoate [ACD/IUPAC Name]
Methyl-(2E,4E,6E)-9-[(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]-8-methoxy-2,4,6-nonatrienoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.9±6.0 kJ/mol
Flash Point: 396.3±32.9 °C
Index of Refraction: 1.535
Molar Refractivity: 162.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 515.57
ACD/KOC (pH 5.5): 3041.29
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 515.55
ACD/KOC (pH 7.4): 3041.21
Polar Surface Area: 140 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 522.4±5.0 cm3

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