ChemSpider 2D Image | (1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(3-Furyl)-3,12,16,19-tetrahydroxy-5,11,15-trimethyl-4-oxo-9,17-dioxahexacyclo[13.3.3.0~1,14~.0~2,11~.0~5,10~.0~8,10~]henicos-21-yl acetate | C28H36O10

(1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(3-Furyl)-3,12,16,19-tetrahydroxy-5,11,15-trimethyl-4-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicos-21-yl acetate

  • Molecular FormulaC28H36O10
  • Average mass532.579 Da
  • Monoisotopic mass532.230835 Da
  • ChemSpider ID31142842
  • defined stereocentres - 13 of 14 defined stereocentres


More details:






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

(1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(3-Furyl)-3,12,16,19-tetrahydroxy-5,11,15-trimethyl-4-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicos-21-yl acetate [ACD/IUPAC Name]
(1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(3-Furyl)-3,12,16,19-tetrahydroxy-5,11,15-trimethyl-4-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicos-21-yl-acetat [German] [ACD/IUPAC Name]
10H-4,11b-Propano-1H-oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]pyran-10-one, 14-(acetyloxy)-9-(3-furanyl)dodecahydro-3,6,11,12-tetrahydroxy-4,6a,9a-trimethyl-, (4R,4aR,6R,6aS,6bS,7aR,9S,9aS,11S ,11aR,11bS,12S,14R)- [ACD/Index Name]
Acétate de (1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(3-furyl)-3,12,16,19-tétrahydroxy-5,11,15-triméthyl-4-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]hénicos-21-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 714.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.0±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.51
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.51
Polar Surface Area: 159 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 359.1±5.0 cm3

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