ChemSpider 2D Image | (2S,3R,4S)-4-Methyl-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthen-9-yl]-3-hexanyl acetate | C30H46O8

(2S,3R,4S)-4-Methyl-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthen-9-yl]-3-hexanyl acetate

  • Molecular FormulaC30H46O8
  • Average mass534.681 Da
  • Monoisotopic mass534.319275 Da
  • ChemSpider ID58828543

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3R,4S)-4-Methyl-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthen-9-yl]-3-hexanyl acetate [ACD/IUPAC Name]
(2S,3R,4S)-4-Methyl-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-dimethyl-1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthen-9-yl]-3-hexanyl-acetat [German] [ACD/IUPAC Name]
41059-86-3 [RN]
Acétate de (2S,3R,4S)-4-méthyl-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxy-2-propanyl)-6a,12b-diméthyl-1,2,3,4a,5,6,6a,12,12a,12b-décahydropyrano[3,2-a]xanthén-9-yl]-3-hexanyle [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthene-8,11,12-triol, 9-[(1S,2R,3S)-2-(acetyloxy)-1,3-dimethylpentyl]-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-, (3R,4aR,6aR,12S,12aS,12bR)- [ACD/Index Name]
ALBOLEERSIN

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

G3T98XPT5D [DBID]
UNII:G3T98XPT5D [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 195.9±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 143.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 926.64
ACD/KOC (pH 5.5): 4627.11
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 923.37
ACD/KOC (pH 7.4): 4610.78
Polar Surface Area: 126 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 446.2±3.0 cm3

Click to predict properties on the Chemicalize site


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