ChemSpider 2D Image | Ajugalactone | C29H40O8

Ajugalactone

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID158080

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2β,3β,5β,22R)-2,3,14,20-Tetrahydroxy-22,26-epoxystigmasta-7,24-dien-6,12,26-trion [German] [ACD/IUPAC Name]
(2β,3β,5β,22R)-2,3,14,20-Tetrahydroxy-22,26-epoxystigmasta-7,24-diene-6,12,26-trione [ACD/IUPAC Name]
(2β,3β,5β,22R)-2,3,14,20-Tétrahydroxy-22,26-époxystigmasta-7,24-diène-6,12,26-trione [French] [ACD/IUPAC Name]
42975-12-2 [RN]
Ajugalactone
Stigmasta-7,24-diene-6,12,26-trione, 22,26-epoxy-2,3,14,20-tetrahydroxy-, (2β,3β,5β,22R)- [ACD/Index Name]
(22R)-2β,3β,14,20-tetrahydroxy-22,26-epoxy-5β-stigmasta-7,24-diene-6,12,26-trione
(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione
7400413 [Beilstein]

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

C08810 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 734.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.4±6.0 kJ/mol
Flash Point: 240.5±26.4 °C
Index of Refraction: 1.607
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 110.24
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.01
ACD/KOC (pH 7.4): 110.24
Polar Surface Area: 141 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 386.3±5.0 cm3

Click to predict properties on the Chemicalize site


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