ChemSpider 2D Image | Siamenoside I | C54H92O24

Siamenoside I

  • Molecular FormulaC54H92O24
  • Average mass1125.294 Da
  • Monoisotopic mass1124.597900 Da
  • ChemSpider ID28428655

  • defined stereocentres - 30 of 30 defined stereocentres

More details:

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

(1S,4R,9β,11α,24R)-1-(β-D-Glucopyranosyloxy)-11,25-dihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-24-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucop
 yranoside [ACD/IUPAC Name]
(1S,4R,9β,11α,24R)-1-(β-D-Glucopyranosyloxy)-11,25-dihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-24-yl-β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucop
 yranosid [German] [ACD/IUPAC Name]
Siamenoside I [Wiki]
β-D-Glucopyranoside, (1R,4R)-4-[(3β,9β,10α,11α,17β)-3-(β-D-glucopyranosyloxy)-11-hydroxy-4,4,9,14-tetramethylestr-5-en-17-yl]-1-(1-hydroxy-1-methylethyl)pentyl O-β-D-glucopyr anosyl-(1->2)-O-[β-D-glucopyranosyl-(1->6)]- [ACD/Index Name]
β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranoside de (1S,4R,9β,11α,24R)-1-(β-D-glucopyranosyloxy)-11,25-dihydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholes
 t-5-én-24-yle [French] [ACD/IUPAC Name]
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
[126105-12-2] [RN]
MFCD12546129
SHIKONIN(SH)
siamenosidei
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 1179.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 197.1±6.0 kJ/mol
    Flash Point: 667.0±34.3 °C
    Index of Refraction: 1.632
    Molar Refractivity: 273.4±0.4 cm3
    #H bond acceptors: 24
    #H bond donors: 16
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 3
    ACD/LogP: -0.77
    ACD/LogD (pH 5.5): -1.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.64
    ACD/LogD (pH 7.4): -1.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.64
    Polar Surface Area: 398 Å2
    Polarizability: 108.4±0.5 10-24cm3
    Surface Tension: 81.7±5.0 dyne/cm
    Molar Volume: 766.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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