ChemSpider 2D Image | Stansin 1 | C54H92O24

Stansin 1

  • Molecular FormulaC54H92O24
  • Average mass1125.294 Da
  • Monoisotopic mass1124.597900 Da
  • ChemSpider ID9415270

  • defined stereocentres - 21 of 25 defined stereocentres

More details:

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

[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-({(2S,3R,4R,5S,6R)-3,4-Dihydroxy-5-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-4,5,11,12-tetrahydroxy-33-(is ;obutyryloxy)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-6-yl]methyl 3-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-({(2S,3R,4R,5S,6R)-3,4-Dihydroxy-5-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-4,5,11,12-tetrahydroxy-33-(is ;obutyryloxy)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-6-yl]methyl-3-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
3-Hydroxy-2-méthylbutanoate de [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-({(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(3-hydroxy-2-méthylbutanoyl)oxy]-6-méthyltétrahydro-2H-pyran-2-yl}oxy ;)-4,5,11,12-tétrahydroxy-33-(isobutyryloxy)-13,31-diméthyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatétracyclo[27.3.1.03,8.010,15]tritriacont-6-yl]méthyle [French] [ACD/IUPAC Name]
Stansin 1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1127.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 187.6±6.0 kJ/mol
Flash Point: 304.7±27.8 °C
Index of Refraction: 1.553
Molar Refractivity: 275.0±0.4 cm3
#H bond acceptors: 24
#H bond donors: 8
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7538.15
ACD/KOC (pH 5.5): 20746.15
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7537.98
ACD/KOC (pH 7.4): 20745.65
Polar Surface Area: 341 Å2
Polarizability: 109.0±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 859.7±5.0 cm3

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