ChemSpider 2D Image | (3R,4aR,12bS)-9-[(2S,4aR,5aR,7R,9R,9aS,10aS)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-4a,8,12b-trihydroxy-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro- 2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphenetrione (non-preferred name) | C43H52O16

(3R,4aR,12bS)-9-[(2S,4aR,5aR,7R,9R,9aS,10aS)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-4a,8,12b-trihydroxy-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro- 2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphenetrione (non-preferred name)

  • Molecular FormulaC43H52O16
  • Average mass824.863 Da
  • Monoisotopic mass824.325562 Da
  • ChemSpider ID59702668

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(3R,4aR,12bS)-9-[(2S,4aR,5aR,7R,9R,9aS,10aS)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-4a,8,12b-trihydroxy-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro- 2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphenetrione (non-preferred name) [ACD/IUPAC Name]
(3R,4aR,12bS)-9-[(2S,4aR,5aR,7R,9R,9aS,10aS)-2,9-Diméthyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-4a,8,12b-trihydroxy-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-méthyltétrahydro- 2H-pyran-2-yl]oxy}-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-méthyl-3,4,4a,12b-tétrahydro-1,7,12(2H)-tétraphènetrione (non-preferred name) [French] [ACD/IUPAC Name]
(3R,4aR,12bS)-9-[(2S,4aR,5aR,7R,9R,9aS,10aS)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-4a,8,12b-trihydroxy-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro- 2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphentrion (non-preferred name) [German] [ACD/IUPAC Name]
E'Saquayamycin J'

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 201.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 279.79
ACD/KOC (pH 5.5): 1817.42
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 14.08
ACD/KOC (pH 7.4): 91.44
Polar Surface Area: 223 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 556.5±5.0 cm3

Click to predict properties on the Chemicalize site


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