ChemSpider 2D Image | 2-[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-Hydroxy-3,8,8,17,19-pentamethyl-9-(beta-D-xylopyranosyloxy)-23,24-dioxaheptacyclo[19.2.1.0~1,18~.0~3,17~.0~4,14~.0~7,12~.0~12,14~]tetracos-4-en-22-yl] -2-propanyl acetate | C37H56O10

2-[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-Hydroxy-3,8,8,17,19-pentamethyl-9-(β-D-xylopyranosyloxy)-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl] -2-propanyl acetate

  • Molecular FormulaC37H56O10
  • Average mass660.834 Da
  • Monoisotopic mass660.387329 Da
  • ChemSpider ID58802085

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

2-[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-Hydroxy-3,8,8,17,19-pentamethyl-9-(β-D-xylopyranosyloxy)-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl] -2-propanyl acetate [ACD/IUPAC Name]
2-[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-Hydroxy-3,8,8,17,19-pentamethyl-9-(β-D-xylopyranosyloxy)-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl] -2-propanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentaméthyl-9-(β-D-xylopyranosyloxy)-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tétracos- ;4-én-22-yl]-2-propanyle [French] [ACD/IUPAC Name]
β-D-Xylopyranoside, (2S,4aR,5aR,7aR,7bR,8R,10R,11S,12aS,13R,13aR,15aR)-11-[1-(acetyloxy)-1-methylethyl]-1,3,4,6,7,7a,7b,8,9,10,11,13,13a,15,15a-pentadecahydro-13-hydroxy-1,1,7a,8,13a-pentamethyl-10 ,12a-epoxy-2H,5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]oxepin-2-yl [ACD/Index Name]
228251-30-7 [RN]
25-O-Acetyl-7,8-didehydrocimigenol-3-xyloside

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 758.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.8 mmHg at 25°C
    Enthalpy of Vaporization: 126.1±6.0 kJ/mol
    Flash Point: 231.1±26.4 °C
    Index of Refraction: 1.602
    Molar Refractivity: 171.5±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 3
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1289.19
    ACD/KOC (pH 5.5): 5860.88
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1289.18
    ACD/KOC (pH 7.4): 5860.85
    Polar Surface Area: 144 Å2
    Polarizability: 68.0±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 499.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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