ChemSpider 2D Image | Scammonin I | C50H84O21

Scammonin I

  • Molecular FormulaC50H84O21
  • Average mass1021.189 Da
  • Monoisotopic mass1020.550537 Da
  • ChemSpider ID23339064
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres


More details:






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

(2E)-2-Méthyl-2-buténoate de (2R,3S,4R,5R,6S)-4,5-dihydroxy-2-méthyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tétrahydroxy-6-(hydroxyméthyl)-13,31-diméthyl-33-{[(2S)-2 ;-méthylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatétracyclo[27.3.1.03,8.010,15]tritriacont-30-yl]oxy}tétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
(2R,3S,4R,5R,6S)-4,5-Dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-1 ;7-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-30-yl]oxy}tetrahydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2R,3S,4R,5R,6S)-4,5-Dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-1 ;7-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-30-yl]oxy}tetrahydro-2H-pyran-3-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
131747-25-6 [RN]
Scammonin I [Wiki]
(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-30-yl]oxy}tetrahydro-2H-pyran-3-yl (2E)-2-methylbut-2-enoate (non-preferred name)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1056.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 175.0±6.0 kJ/mol
Flash Point: 291.9±27.8 °C
Index of Refraction: 1.555
Molar Refractivity: 252.8±0.4 cm3
#H bond acceptors: 21
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 12.05
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 146816.63
ACD/KOC (pH 5.5): 173762.06
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 146813.56
ACD/KOC (pH 7.4): 173758.44
Polar Surface Area: 294 Å2
Polarizability: 100.2±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 787.3±5.0 cm3

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