ChemSpider 2D Image | (2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-3-hexa nyl acetate | C31H46O9

(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-3-hexa nyl acetate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID9630648

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-3-hexa nyl acetate [ACD/IUPAC Name]
(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-Hydroxy-3-(2-hydroxy-2-propanyl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methyl-3-hexa nyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxy-2-propanyl)-10-méthoxy-6a,12b-diméthyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodécahydropyrano[3,2-a]xanthén-9-yl]-4-mé thyl-3-hexanyle [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthene-8,11-dione, 9-[(1S,2R,3S)-2-(acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-3-(1-hydroxy-1-methylethyl)-10-methoxy-6a,12b-dimethyl-, (3R,4aR,6aR,1 2S,12aS,12bR)- [ACD/Index Name]
17-Methoxycochlioquinone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 671.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 112.9±6.0 kJ/mol
Flash Point: 209.1±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3390.68
ACD/KOC (pH 5.5): 11710.45
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3390.34
ACD/KOC (pH 7.4): 11709.28
Polar Surface Area: 129 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 460.6±5.0 cm3

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