ChemSpider 2D Image | LY9536900 | C42H72O14

LY9536900

  • Molecular FormulaC42H72O14
  • Average mass801.013 Da
  • Monoisotopic mass800.492188 Da
  • ChemSpider ID390497

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(3β,6α,12β)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,6α,12β)-3,12,20-Trihydroxydammar-24-en-6-yl-2-O-β-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-O-β-D-Glucopyranosyl-β-D-glucopyranoside de (3β,6α,12β)-3,12,20-trihydroxydammar-24-én-6-yle [French] [ACD/IUPAC Name]
52286-58-5 [RN]
Ginsenoside Rf
LY9536900
MFCD00210509
β-D-Glucopyranoside, (3β,6α,12β)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-β-D-glucopyranosyl- [ACD/Index Name]
(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5S,6R)-2-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-17-((S)-2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-6-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JOS8BON5YW [DBID]
C08945 [DBID]
UNII:JOS8BON5YW [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A ginsenoside found in <ital>Panax ginseng</ital> and <ital>Panax japonicus</ital> var. <ital>major</ital> that is dammarane which is substituted by hydroxy groups at the 3<stereo>beta</stereo>, 6<ste reo>alpha</stereo>, 12<stereo>beta</stereo> and 20 <ital>pro</ital>-<stereo>S</stereo> positions, in which the hydroxy group at position 6 has been converted to the corresponding <stereo>beta</stereo> -<stereo>D</stereo>-glucopyranosyl-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. ChEBI CHEBI:67986
      A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy g roup at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. ChEBI CHEBI:67986
      A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy g roup at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1right2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67986

    • Bio Activity:

      Ginsenoside Rf, extracted from the traditional Chinese herb ginseng, is a novel natural anticancer products known for its favorable safety and efficacy profiles. MedChem Express http://www.medchemexpress.com/Ginsenoside-Rg2.html, HY-N0601
      Others MedChem Express HY-N0601

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

Density: 1.3±0.1 g/cm3
Boiling Point: 912.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.6±6.0 kJ/mol
Flash Point: 505.5±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 205.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.10
ACD/KOC (pH 5.5): 531.41
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.10
ACD/KOC (pH 7.4): 531.41
Polar Surface Area: 239 Å2
Polarizability: 81.6±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 600.4±5.0 cm3

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