ChemSpider 2D Image | (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10, 11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboperoxoate (non-preferred name) | C36H58O11

(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10, 11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboperoxoate (non-preferred name)

  • Molecular FormulaC36H58O11
  • Average mass666.839 Da
  • Monoisotopic mass666.397888 Da
  • ChemSpider ID101935906

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-Trihydroxy-1,2,6a,6b,9,9,12a-heptaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picènecarboperoxoate de (2S,3R,4S, 5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yle (non-preferred name) [French] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10, 11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboperoxoate (non-preferred name) [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl-(1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10, 11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencarboperoxoat (non-preferred name) [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 760.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.3±6.0 kJ/mol
Flash Point: 229.4±29.2 °C
Index of Refraction: 1.604
Molar Refractivity: 172.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5337.87
ACD/KOC (pH 5.5): 16204.75
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5337.82
ACD/KOC (pH 7.4): 16204.59
Polar Surface Area: 186 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 500.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement