ChemSpider 2D Image | (2beta,3beta,5beta,9xi,14beta,17beta)-2,3-Dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethylgona-7,12-dien-6-one | C30H46O6

(2β,3β,5β,9ξ,14β,17β)-2,3-Dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethylgona-7,12-dien-6-one

  • Molecular FormulaC30H46O6
  • Average mass502.683 Da
  • Monoisotopic mass502.329437 Da
  • ChemSpider ID28287969

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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(2β,3β,5β,9ξ,14β,17β)-2,3-Dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethylgona-7,12-dien-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,9ξ,14β,17β)-2,3-Dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethylgona-7,12-dien-6-one [ACD/IUPAC Name]
(2β,3β,5β,9ξ,14β,17β)-2,3-Dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-méthylbutyl)-2,2,4-triméthyl-1,3-dioxolan-4-yl]-10,14-diméthylgona-7,12-dién-6-one [French] [ACD/IUPAC Name]
Gona-7,12-dien-6-one, 2,3-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-, (2β,3β,5β,9ξ,14β,17β)- [ACD/Index Name]
stachysterone A-20,22-acetonide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 197.5±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 379.25
ACD/KOC (pH 5.5): 2441.17
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.25
ACD/KOC (pH 7.4): 2441.17
Polar Surface Area: 96 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 418.1±5.0 cm3

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