ChemSpider 2D Image | (1S,4R,9alpha,16alpha,17xi,23S)-2,20,26,27-Tetrahydroxy-9,10,14-trimethyl-11-oxo-16,23-epoxy-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl beta-D-glucopyranoside | C36H56O12

(1S,4R,9α,16α,17ξ,23S)-2,20,26,27-Tetrahydroxy-9,10,14-trimethyl-11-oxo-16,23-epoxy-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl β-D-glucopyranoside

  • Molecular FormulaC36H56O12
  • Average mass680.823 Da
  • Monoisotopic mass680.377197 Da
  • ChemSpider ID8922427

  • defined stereocentres - 14 of 16 defined stereocentres

More details:

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

(1S,4R,9α,16α,17ξ,23S)-2,20,26,27-Tetrahydroxy-9,10,14-trimethyl-11-oxo-16,23-epoxy-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,4R,9α,16α,17ξ,23S)-2,20,26,27-Tetrahydroxy-9,10,14-trimethyl-11-oxo-16,23-epoxy-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Naphth[2',1':4,5]indeno[2,1-b]pyran-5(2H)-one, 2-(β-D-glucopyranosyloxy)-1,3,4,4a,4b,6,6a,6b,7,8,9,10a,11,11a,11b,12-hexadecahydro-3,7-dihydroxy-9-[3-hydroxy-2-(hydroxymethyl)-1-propen-1-yl]-1,1,4b ,6a,7,11a-hexamethyl-, (2S,4aR,4bS,6aR,7S,9S,10aR,11aS,11bS)- [ACD/Index Name]
β-D-Glucopyranoside de (1S,4R,9α,16α,17ξ,23S)-2,20,26,27-tétrahydroxy-9,10,14-triméthyl-11-oxo-16,23-époxy-4,9-cyclo-9,10-sécocholesta-5,24-dién-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 871.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.9±6.0 kJ/mol
Flash Point: 268.4±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 173.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.21
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.63
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.63
Polar Surface Area: 207 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 491.1±5.0 cm3

Click to predict properties on the Chemicalize site


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