ChemSpider 2D Image | (1'R,2R,2'S,3'S,7'S,8'R,9'R,10'R,12'R,13'R,14'R,15'R,18'R)-14'-Chloro-13'-(hydroxymethyl)-8',18'-dimethyl-17'-oxospiro[oxirane-2,4'-[11,16,19]trioxapentacyclo[11.5.1.0~1,15~.0~3,8~.0~10,12~]nonadecane
]-2',7',9'-triyl triacetate | C26H33ClO12

(1'R,2R,2'S,3'S,7'S,8'R,9'R,10'R,12'R,13'R,14'R,15'R,18'R)-14'-Chloro-13'-(hydroxymethyl)-8',18'-dimethyl-17'-oxospiro[oxirane-2,4'-[11,16,19]trioxapentacyclo[11.5.1.01,15.03,8.010,12]nonadecane ]-2',7',9'-triyl triacetate

  • Molecular FormulaC26H33ClO12
  • Average mass572.986 Da
  • Monoisotopic mass572.166077 Da
  • ChemSpider ID7827836
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(1'R,2R,2'S,3'S,7'S,8'R,9'R,10'R,12'R,13'R,14'R,15'R,18'R)-14'-Chloro-13'-(hydroxymethyl)-8',18'-dimethyl-17'-oxospiro[oxirane-2,4'-[11,16,19]trioxapentacyclo[11.5.1.01,15.03,8.010,12]nonadecane 
]-2',7',9'-triyl triacetate [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 632.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 336.5±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.28
ACD/KOC (pH 5.5): 158.02
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 158.02
Polar Surface Area: 160 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 386.8±5.0 cm3

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