ChemSpider 2D Image | (3beta,5alpha,6alpha,25R)-6-Hydroxyspirostan-3-yl 4-methylbenzenesulfonate | C34H50O6S

(3β,5α,6α,25R)-6-Hydroxyspirostan-3-yl 4-methylbenzenesulfonate

  • Molecular FormulaC34H50O6S
  • Average mass586.822 Da
  • Monoisotopic mass586.332825 Da
  • ChemSpider ID30658205

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,5α,6α,25R)-6-Hydroxyspirostan-3-yl 4-methylbenzenesulfonate [ACD/IUPAC Name]
(3β,5α,6α,25R)-6-Hydroxyspirostan-3-yl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de (3β,5α,6α,25R)-6-hydroxyspirostan-3-yle [French] [ACD/IUPAC Name]
Spirostan-3,6-diol, 3-(4-methylbenzenesulfonate), (3β,5α,6α,25R)- [ACD/Index 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: 682.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.4±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 159.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32453.57
ACD/KOC (pH 5.5): 58985.57
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32453.57
ACD/KOC (pH 7.4): 58985.57
Polar Surface Area: 90 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 473.7±5.0 cm3

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