ChemSpider 2D Image | 2-[(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-Acetoxy-2-hydroxy-3,8,8,17,19-pentamethyl-9-(beta-D-xylopyranosyloxy)-24-oxaheptacyclo[19.2.1.0~1,18~.0~3,17~.0~4,14~.0~7,12~.0~12,14~]tetraco s-22-yl]-2-propanyl acetate | C40H62O11

2-[(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-Acetoxy-2-hydroxy-3,8,8,17,19-pentamethyl-9-(β-D-xylopyranosyloxy)-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetraco s-22-yl]-2-propanyl acetate

  • Molecular FormulaC40H62O11
  • Average mass718.914 Da
  • Monoisotopic mass718.429199 Da
  • ChemSpider ID24683853

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

2-[(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-Acetoxy-2-hydroxy-3,8,8,17,19-pentamethyl-9-(β-D-xylopyranosyloxy)-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetraco s-22-yl]-2-propanyl acetate [ACD/IUPAC Name]
2-[(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-Acetoxy-2-hydroxy-3,8,8,17,19-pentamethyl-9-(β-D-xylopyranosyloxy)-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetraco s-22-yl]-2-propanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-acétoxy-2-hydroxy-3,8,8,17,19-pentaméthyl-9-(β-D-xylopyranosyloxy)-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012, 14]tétracos-22-yl]-2-propanyle [French] [ACD/IUPAC Name]
β-D-Xylopyranoside, (2S,4aR,5aR,7R,7aR,7bR,8R,10R,11S,12aR,13R,13aS,13bR,15aR)-7-(acetyloxy)-11-[1-(acetyloxy)-1-methylethyl]octadecahydro-13-hydroxy-1,1,7a,8,13a-pentamethyl-6H-10,12a-epoxy-5H-azu leno[2,1-a]cyclopropa[e]phenanthren-2-yl [ACD/Index 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: 772.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 228.3±26.4 °C
Index of Refraction: 1.587
Molar Refractivity: 185.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 651.10
ACD/KOC (pH 5.5): 3594.29
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.10
ACD/KOC (pH 7.4): 3594.27
Polar Surface Area: 161 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 552.4±5.0 cm3

Click to predict properties on the Chemicalize site


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