ChemSpider 2D Image | [(4aS,5aR,6aR,6bR,9S,9aR,11aS,11bR)-9-{(1S)-1-[(1S,4R,6S)-1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]-1-hydroxyethyl}-6b,9-dihydroxy-11b-methyl-1-oxo-1,5a,6,6a,6b,7,8,9,10,11,11a,11b-dodecahy drocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9a(4H)-yl]methyl acetate (non-preferred name) | C30H40O10

[(4aS,5aR,6aR,6bR,9S,9aR,11aS,11bR)-9-{(1S)-1-[(1S,4R,6S)-1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]-1-hydroxyethyl}-6b,9-dihydroxy-11b-methyl-1-oxo-1,5a,6,6a,6b,7,8,9,10,11,11a,11b-dodecahy drocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9a(4H)-yl]methyl acetate (non-preferred name)

  • Molecular FormulaC30H40O10
  • Average mass560.633 Da
  • Monoisotopic mass560.262146 Da
  • ChemSpider ID76793988

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

[(4aS,5aR,6aR,6bR,9S,9aR,11aS,11bR)-9-{(1S)-1-[(1S,4R,6S)-1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]-1-hydroxyethyl}-6b,9-dihydroxy-11b-methyl-1-oxo-1,5a,6,6a,6b,7,8,9,10,11,11a,11b-dodecahy drocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9a(4H)-yl]methyl acetate (non-preferred name) [ACD/IUPAC Name]
[(4aS,5aR,6aR,6bR,9S,9aR,11aS,11bR)-9-{(1S)-1-[(1S,4R,6S)-1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]-1-hydroxyethyl}-6b,9-dihydroxy-11b-methyl-1-oxo-1,5a,6,6a,6b,7,8,9,10,11,11a,11b-dodecahy drocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9a(4H)-yl]methyl-acetat (non-preferred name) [German] [ACD/IUPAC Name]
Acétate de [(4aS,5aR,6aR,6bR,9S,9aR,11aS,11bR)-9-{(1S)-1-[(1S,4R,6S)-1,6-diméthyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]-1-hydroxyéthyl}-6b,9-dihydroxy-11b-méthyl-1-oxo-1,5a,6,6a,6b,7,8,9,10,11,11a,1 1b-dodécahydrocyclopenta[1,2]phénanthro[8a,9-b]oxirén-9a(4H)-yl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 718.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.9±6.0 kJ/mol
Flash Point: 232.9±26.4 °C
Index of Refraction: 1.623
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.49
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.49
Polar Surface Area: 155 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 392.9±5.0 cm3

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