ChemSpider 2D Image | (2S,4R,9beta,16alpha)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-2-yl beta-D-glucopyranoside | C36H56O12

(2S,4R,9β,16α)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-2-yl β-D-glucopyranoside

  • Molecular FormulaC36H56O12
  • Average mass680.823 Da
  • Monoisotopic mass680.377197 Da
  • ChemSpider ID84487523

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2S,4R,9β,16α)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2S,4R,9β,16α)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
69312-48-7 [RN]
Estr-5-ene-3,11-dione, 17-(1,5-dihydroxy-1,5-dimethyl-2-oxohexyl)-2-(β-D-glucopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-, (2β,9β,10α,16α,17β)- [ACD/Index Name]
β-D-Glucopyranoside de (2S,4R,9β,16α)-16,20,25-trihydroxy-9,10,14-triméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholest-5-én-2-yle [French] [ACD/IUPAC Name]
(20R)-16α,20,25-Trihydroxy-2β-(β-D-glucopyranosyloxy)cucurbita-5-ene-3,11,22-trione
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Arvenin IV
Cucurbitacin R 2-O-β-D-glucoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 843.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.3±6.0 kJ/mol
Flash Point: 257.5±27.8 °C
Index of Refraction: 1.598
Molar Refractivity: 172.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.15
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.15
Polar Surface Area: 211 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 506.3±5.0 cm3

Click to predict properties on the Chemicalize site


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