ChemSpider 2D Image | (2beta,3beta,5beta,17beta)-17-{(4R,5R)-5-[(2R)-2,3-Dimethylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-one | C31H50O6

(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2,3-Dimethylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-one

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID115267393

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2,3-Dimethylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2,3-Dimethylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2,3-Diméthylbutyl]-2,2,4-triméthyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-én-6-one [French] [ACD/IUPAC Name]
Androst-7-en-6-one, 17-[(4R,5R)-5-[(2R)-2,3-dimethylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-, (2β,3β,5β,17β)- [ACD/Index Name]
20,22α-O-isopropylidene-2β,3β,14α,20R,22R-pentahydroxy-5β-campest-7-en-6-one
Punicesterone B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 190.1±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.64
ACD/KOC (pH 5.5): 3556.80
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 641.64
ACD/KOC (pH 7.4): 3556.79
Polar Surface Area: 96 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 442.2±5.0 cm3

Click to predict properties on the Chemicalize site


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