ChemSpider 2D Image | (1R,2S,24R,27R)-18-Butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylene-12,17,28-trioxatricyclo[22.3.1.0~11,13~]octacos-4-ene-7,16-dione | C33H54O12

(1R,2S,24R,27R)-18-Butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione

  • Molecular FormulaC33H54O12
  • Average mass642.775 Da
  • Monoisotopic mass642.361511 Da
  • ChemSpider ID13101624
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 13 defined stereocentres


More details:






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

(1R,2S,24R,27R)-18-Butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylen-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-en-7,16-dion [German] [ACD/IUPAC Name]
(1R,2S,24R,27R)-18-Butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione [ACD/IUPAC Name]
(1R,2S,24R,27R)-18-Butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-triméthyl-10-méthylène-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ène-7,16-dione [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 863.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.7±6.0 kJ/mol
Flash Point: 268.0±27.8 °C
Index of Refraction: 1.570
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 48.12
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 48.12
Polar Surface Area: 207 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 499.3±5.0 cm3

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