ChemSpider 2D Image | (3aR,4S,4aR,6S,7aR,7bR,8aS,9S,12aS,12bS,12cS)-6-(beta-D-Glucopyranosyloxy)-11-methoxy-4,7b,9,12a-tetramethyl-12-oxo-3a,4,4a,5,6,7a,7b,8,8a,9,12,12a,12b,12c-tetradecahydro[1,3]benzodioxolo[6,5,4-de]ben
zo[g]chromen-4-yl acetate | C30H44O13

(3aR,4S,4aR,6S,7aR,7bR,8aS,9S,12aS,12bS,12cS)-6-(β-D-Glucopyranosyloxy)-11-methoxy-4,7b,9,12a-tetramethyl-12-oxo-3a,4,4a,5,6,7a,7b,8,8a,9,12,12a,12b,12c-tetradecahydro[1,3]benzodioxolo[6,5,4-de]ben zo[g]chromen-4-yl acetate

  • Molecular FormulaC30H44O13
  • Average mass612.663 Da
  • Monoisotopic mass612.278198 Da
  • ChemSpider ID24710196
  • defined stereocentres - 16 of 16 defined stereocentres


More details:






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

(3aR,4S,4aR,6S,7aR,7bR,8aS,9S,12aS,12bS,12cS)-6-(β-D-Glucopyranosyloxy)-11-methoxy-4,7b,9,12a-tetramethyl-12-oxo-3a,4,4a,5,6,7a,7b,8,8a,9,12,12a,12b,12c-tetradecahydro[1,3]benzodioxolo[6,5,4-de]ben zo[g]chromen-4-yl acetate [ACD/IUPAC Name]
(3aR,4S,4aR,6S,7aR,7bR,8aS,9S,12aS,12bS,12cS)-6-(β-D-Glucopyranosyloxy)-11-methoxy-4,7b,9,12a-tetramethyl-12-oxo-3a,4,4a,5,6,7a,7b,8,8a,9,12,12a,12b,12c-tetradecahydro[1,3]benzodioxolo[6,5,4-de]ben zo[g]chromen-4-yl-acetat [German] [ACD/IUPAC Name]
1,3-Dioxolo[3,4]phenanthro[10,1-bc]pyran-12(4H)-one, 4-(acetyloxy)-6-(β-D-glucopyranosyloxy)-3a,4a,5,6,7a,7b,8,8a,9,12a,12b,12c-dodecahydro-11-methoxy-4,7b,9,12a-tetramethyl-, (3aR,4S,4aR,6S,7aR,7b R,8aS,9S,12aS,12bS,12cS)- [ACD/Index Name]
Acétate de (3aR,4S,4aR,6S,7aR,7bR,8aS,9S,12aS,12bS,12cS)-6-(β-D-glucopyranosyloxy)-11-méthoxy-4,7b,9,12a-tétraméthyl-12-oxo-3a,4,4a,5,6,7a,7b,8,8a,9,12,12a,12b,12c-tétradécahydro[1,3]benzodioxolo[6 ,5,4-de]benzo[g]chromén-4-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 750.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 239.1±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 146.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.73
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.39
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.39
Polar Surface Area: 180 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 433.2±5.0 cm3

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