ChemSpider 2D Image | (2S,3R,3aS,6aR,7R,7aR,7bR,10R,10aR,12aS,12bR,12cS)-10-[(1S)-1-{(4R,5R)-2,2-Dimethyl-5-[(2S)-3-methyl-2-butanyl]-1,3-dioxolan-4-yl}ethyl]-2,3,7-trihydroxy-5,5,10a,12b-tetramethylhexadecahydro-8H-cyclop enta[7,8]phenanthro[1,10-de][1,3]dioxin-8-one | C34H56O8

(2S,3R,3aS,6aR,7R,7aR,7bR,10R,10aR,12aS,12bR,12cS)-10-[(1S)-1-{(4R,5R)-2,2-Dimethyl-5-[(2S)-3-methyl-2-butanyl]-1,3-dioxolan-4-yl}ethyl]-2,3,7-trihydroxy-5,5,10a,12b-tetramethylhexadecahydro-8H-cyclop enta[7,8]phenanthro[1,10-de][1,3]dioxin-8-one

  • Molecular FormulaC34H56O8
  • Average mass592.804 Da
  • Monoisotopic mass592.397522 Da
  • ChemSpider ID8992564

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(2S,3R,3aS,6aR,7R,7aR,7bR,10R,10aR,12aS,12bR,12cS)-10-[(1S)-1-{(4R,5R)-2,2-Dimethyl-5-[(2S)-3-methyl-2-butanyl]-1,3-dioxolan-4-yl}ethyl]-2,3,7-trihydroxy-5,5,10a,12b-tetramethylhexadecahydro-8H-cyclop enta[7,8]phenanthro[1,10-de][1,3]dioxin-8-on [German] [ACD/IUPAC Name]
(2S,3R,3aS,6aR,7R,7aR,7bR,10R,10aR,12aS,12bR,12cS)-10-[(1S)-1-{(4R,5R)-2,2-Dimethyl-5-[(2S)-3-methyl-2-butanyl]-1,3-dioxolan-4-yl}ethyl]-2,3,7-trihydroxy-5,5,10a,12b-tetramethylhexadecahydro-8H-cyclop enta[7,8]phenanthro[1,10-de][1,3]dioxin-8-one [ACD/IUPAC Name]
(2S,3R,3aS,6aR,7R,7aR,7bR,10R,10aR,12aS,12bR,12cS)-10-[(1S)-1-{(4R,5R)-2,2-Diméthyl-5-[(2S)-3-méthyl-2-butanyl]-1,3-dioxolan-4-yl}éthyl]-2,3,7-trihydroxy-5,5,10a,12b-tétraméthylhexadécahydro-8H-cyclop enta[7,8]phénanthro[1,10-de][1,3]dioxin-8-one [French] [ACD/IUPAC Name]
8H-Cyclopenta[7,8]phenanthro[1,10-de][1,3]dioxin-8-one, 10-[(1S)-1-[(4R,5R)-5-[(1S)-1,2-dimethylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hexadecahydro-2,3,7-trihydroxy-5,5,10a,12b-tetramethyl-, (2 S,3R,3aS,6aR,7R,7aR,7bR,10R,10aR,12aS,12bR,12cS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 666.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 201.6±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 158.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 674.10
ACD/KOC (pH 5.5): 3684.71
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 674.10
ACD/KOC (pH 7.4): 3684.71
Polar Surface Area: 115 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 519.2±3.0 cm3

Click to predict properties on the Chemicalize site


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