ChemSpider 2D Image | N-[(3-{2-[(1S,4aR,5S,8aS)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)methyl]-L-methionine | C27H41NO5S

N-[(3-{2-[(1S,4aR,5S,8aS)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)methyl]-L-methionine

  • Molecular FormulaC27H41NO5S
  • Average mass491.683 Da
  • Monoisotopic mass491.270538 Da
  • ChemSpider ID62571164

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-{[(3-{2-[(1S,4aR,5S,8aS)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]ethyl}-2-furyl)methyl]ammonio}-4-(methylsulfanyl)butanoat [German] [ACD/IUPAC Name]
(2S)-2-{[(3-{2-[(1S,4aR,5S,8aS)-5-(Méthoxycarbonyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]éthyl}-2-furyl)méthyl]ammonio}-4-(méthylsulfanyl)butanoate [French] [ACD/IUPAC Name]
(2S)-2-{[(3-{2-[(1S,4aR,5S,8aS)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)methyl]ammonio}-4-(methylsulfanyl)butanoate [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-[2-[[[(1S)-1-carboxy-3-(methylthio)propyl]amino]methyl]-3-furanyl]ethyl]decahydro-1,4a-dimethyl-6-methylene-, 1-methyl ester, (1S,4aS,5S,8aR)- [ACD/Index Name]
2-Furanmethanaminium, N-[(1S)-1-carboxy-3-(methylthio)propyl]-3-[2-[(1S,4aR,5S,8aS)-decahydro-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, inner salt [ACD/Index Name]
N-[(3-{2-[(1S,4aR,5S,8aS)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]ethyl}-2-furyl)methyl]-L-methionin [German] [ACD/IUPAC Name]
N-[(3-{2-[(1S,4aR,5S,8aS)-5-(Méthoxycarbonyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]éthyl}-2-furyl)méthyl]-L-méthionine [French] [ACD/IUPAC Name]
N-[(3-{2-[(1S,4aR,5S,8aS)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)methyl]-L-methionine [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: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 105.79
ACD/KOC (pH 5.5): 195.12
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 77.07
ACD/KOC (pH 7.4): 142.14
Polar Surface Area: 114 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 425.5±5.0 cm3

Click to predict properties on the Chemicalize site


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