ChemSpider 2D Image | (3R,4aR,6aR,8R,12S,12aS,12bR)-8,12-Dihydroxy-9-[(2S,3R,4S)-3-hydroxy-4-methyl-2-hexanyl]-3-(2-hydroxy-2-propanyl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-2,3,4a,5,6,6a,8,12,12a,12b-decahydropyrano[ 3,2-a]xanthen-11(1H)-one | C32H50O9

(3R,4aR,6aR,8R,12S,12aS,12bR)-8,12-Dihydroxy-9-[(2S,3R,4S)-3-hydroxy-4-methyl-2-hexanyl]-3-(2-hydroxy-2-propanyl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-2,3,4a,5,6,6a,8,12,12a,12b-decahydropyrano[ 3,2-a]xanthen-11(1H)-one

  • Molecular FormulaC32H50O9
  • Average mass578.734 Da
  • Monoisotopic mass578.345459 Da
  • ChemSpider ID31111164

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,4aR,6aR,8R,12S,12aS,12bR)-8,12-Dihydroxy-9-[(2S,3R,4S)-3-hydroxy-4-methyl-2-hexanyl]-3-(2-hydroxy-2-propanyl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-2,3,4a,5,6,6a,8,12,12a,12b-decahydropyrano[ 3,2-a]xanthen-11(1H)-on [German] [ACD/IUPAC Name]
(3R,4aR,6aR,8R,12S,12aS,12bR)-8,12-Dihydroxy-9-[(2S,3R,4S)-3-hydroxy-4-methyl-2-hexanyl]-3-(2-hydroxy-2-propanyl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-2,3,4a,5,6,6a,8,12,12a,12b-decahydropyrano[ 3,2-a]xanthen-11(1H)-one [ACD/IUPAC Name]
(3R,4aR,6aR,8R,12S,12aS,12bR)-8,12-Dihydroxy-9-[(2S,3R,4S)-3-hydroxy-4-méthyl-2-hexanyl]-3-(2-hydroxy-2-propanyl)-8-méthoxy-6a,12b-diméthyl-10-(2-oxopropyl)-2,3,4a,5,6,6a,8,12,12a,12b-décahydropyrano[ 3,2-a]xanthén-11(1H)-one [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthen-11(1H)-one, 2,3,4a,5,6,6a,8,12,12a,12b-decahydro-8,12-dihydroxy-9-[(1S,2R,3S)-2-hydroxy-1,3-dimethylpentyl]-3-(1-hydroxy-1-methylethyl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)- , (3R,4aR,6aR,8R,12S,12aS,12bR)- [ACD/Index Name]
Cochlioquinol III

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

Density: 1.2±0.1 g/cm3
Boiling Point: 725.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.0±6.0 kJ/mol
Flash Point: 225.8±26.4 °C
Index of Refraction: 1.564
Molar Refractivity: 152.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 692.15
ACD/KOC (pH 5.5): 3755.06
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.75
ACD/KOC (pH 7.4): 3752.88
Polar Surface Area: 143 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 468.8±5.0 cm3

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