ChemSpider 2D Image | (2R)-2-[(1R,2R,10R,11S,13S,14S,16R)-13-Acetoxy-10,14-dimethyl-7-oxo-15,19-dioxapentacyclo[14.2.1.0~1,14~.0~2,11~.0~5,10~]nonadeca-5,8-dien-16-yl]-6-methyl-3-heptanyl acetate | C31H44O7

(2R)-2-[(1R,2R,10R,11S,13S,14S,16R)-13-Acetoxy-10,14-dimethyl-7-oxo-15,19-dioxapentacyclo[14.2.1.01,14.02,11.05,10]nonadeca-5,8-dien-16-yl]-6-methyl-3-heptanyl acetate

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID10208266

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2R)-2-[(1R,2R,10R,11S,13S,14S,16R)-13-Acetoxy-10,14-dimethyl-7-oxo-15,19-dioxapentacyclo[14.2.1.01,14.02,11.05,10]nonadeca-5,8-dien-16-yl]-6-methyl-3-heptanyl acetate [ACD/IUPAC Name]
(2R)-2-[(1R,2R,10R,11S,13S,14S,16R)-13-Acetoxy-10,14-dimethyl-7-oxo-15,19-dioxapentacyclo[14.2.1.01,14.02,11.05,10]nonadeca-5,8-dien-16-yl]-6-methyl-3-heptanyl-acetat [German] [ACD/IUPAC Name]
6H-2,4a-Epoxy-2H-phenanthro[2,1-b]pyran-8(11H)-one, 12-(acetyloxy)-2-[(1R)-2-(acetyloxy)-1,5-dimethylhexyl]-3,4,4b,5,10a,10b,12,12a-octahydro-10a,12a-dimethyl-, (2R,4aR,4bR,10aR,10bS,12S,12aS)- [ACD/Index Name]
Acétate de (2R)-2-[(1R,2R,10R,11S,13S,14S,16R)-13-acétoxy-10,14-diméthyl-7-oxo-15,19-dioxapentacyclo[14.2.1.01,14.02,11.05,10]nonadéca-5,8-dién-16-yl]-6-méthyl-3-heptanyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514959/
isogosterone D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 249.8±30.2 °C
Index of Refraction: 1.548
Molar Refractivity: 142.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5799.06
ACD/KOC (pH 5.5): 17195.05
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5799.06
ACD/KOC (pH 7.4): 17195.05
Polar Surface Area: 88 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 447.6±5.0 cm3

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