ChemSpider 2D Image | (5beta,8alpha,9beta,10alpha,12alpha,15beta)-15-Hydroxy-17-(methylsulfonyl)atisan-18-oic acid | C21H34O5S

(5β,8α,9β,10α,12α,15β)-15-Hydroxy-17-(methylsulfonyl)atisan-18-oic acid

  • Molecular FormulaC21H34O5S
  • Average mass398.557 Da
  • Monoisotopic mass398.212708 Da
  • ChemSpider ID23276385

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5β,8α,9β,10α,12α,15β)-15-Hydroxy-17-(methylsulfonyl)atisan-18-oic acid [ACD/IUPAC Name]
(5β,8α,9β,10α,12α,15β)-15-Hydroxy-17-(methylsulfonyl)atisan-18-säure [German] [ACD/IUPAC Name]
Acide (5β,8α,9β,10α,12α,15β)-15-hydroxy-17-(méthylsulfonyl)atisan-18-oïque [French] [ACD/IUPAC Name]
Atisan-18-oic acid, 15-hydroxy-17-(methylsulfonyl)-, (5β,8α,9β,10α,12α,15β)- [ACD/Index Name]
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-13-(methanesulfonylmethyl)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 318.3±27.3 °C
Index of Refraction: 1.571
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 133.49
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 100 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 313.7±5.0 cm3

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