ChemSpider 2D Image | granatumin F | C33H40O15

granatumin F

  • Molecular FormulaC33H40O15
  • Average mass676.662 Da
  • Monoisotopic mass676.236694 Da
  • ChemSpider ID27024649

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2R)-Acétoxy[(1R,2S,4S,5S,6S,11R,12S,13S,14R,15S,17S,18S)-4,14-diacétoxy-6-(3-furyl)-2,11,12,17-tétrahydroxy-1,5,15-triméthyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadéc-9-én-18-yl]a cétate de méthyle [French] [ACD/IUPAC Name]
6,8-Methanocyclopenta[5,6]naphtho[2,1-c]pyran-9-acetic acid, α,11,12-tris(acetyloxy)-1-(3-furanyl)-1,3,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4b,5,6a,9b-tetrahydroxy-8,9a,11a-trimethyl-3-o xo-, methyl ester, (αR,1S,4bR,5S,6S,6aS,8S,9S,9aR,9bS,11S,11aS,12R)- [ACD/Index Name]
granatumin F
Methyl (2R)-acetoxy[(1R,2S,4S,5S,6S,11R,12S,13S,14R,15S,17S,18S)-4,14-diacetoxy-6-(3-furyl)-2,11,12,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en- 18-yl]acetate [ACD/IUPAC Name]
Methyl-(2R)-acetoxy[(1R,2S,4S,5S,6S,11R,12S,13S,14R,15S,17S,18S)-4,14-diacetoxy-6-(3-furyl)-2,11,12,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en- 18-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 751.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 408.5±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.61
ACD/KOC (pH 5.5): 162.48
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.61
ACD/KOC (pH 7.4): 162.45
Polar Surface Area: 226 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 452.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement