ChemSpider 2D Image | dankasterone B | C28H42O3

dankasterone B

  • Molecular FormulaC28H42O3
  • Average mass426.631 Da
  • Monoisotopic mass426.313385 Da
  • ChemSpider ID23076734

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,4bR,6aR,7R,10aR,12aR)-7-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-4a,6a-dimethyldodecahydroindeno[1,7a-a]naphthalene-2,10,12(11H)-trione
(4aR,6aR,7R,10aR,12aR)-7-[(2R,3E,5R)-5,6-Diméthyl-3-heptén-2-yl]-4a,6a-diméthyldodécahydroindéno[1,7a-a]naphtalène-2,10,12(11H)-trione [French] [ACD/IUPAC Name]
(4aR,6aR,7R,10aR,12aR)-7-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-4a,6a-dimethyldodecahydroindeno[1,7a-a]naphthalene-2,10,12(11H)-trione [ACD/IUPAC Name]
(4aR,6aR,7R,10aR,12aR)-7-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-4a,6a-dimethyldodecahydroindeno[1,7a-a]naphthalin-2,10,12(11H)-trion [German] [ACD/IUPAC Name]
dankasterone B
Indeno[1,7a-a]naphthalene-2,10,12(11H)-trione, dodecahydro-4a,6a-dimethyl-7-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (4aR,6aR,7R,10aR,12aR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL399917/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 226.5±25.3 °C
Index of Refraction: 1.529
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5266.21
ACD/KOC (pH 5.5): 16048.74
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5266.21
ACD/KOC (pH 7.4): 16048.74
Polar Surface Area: 51 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 400.7±5.0 cm3

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