ChemSpider 2D Image | (1S,2S,8xi,9beta,16alpha,17xi)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl beta-D-glucopyranoside | C36H56O11

(1S,2S,8ξ,9β,16α,17ξ)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl β-D-glucopyranoside

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID29814301

  • defined stereocentres - 12 of 15 defined stereocentres

More details:

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

(1S,2S,8ξ,9β,16α,17ξ)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,2S,8ξ,9β,16α,17ξ)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Estr-5-en-11-one, 3-(β-D-glucopyranosyloxy)-2,16-dihydroxy-17-[(1R)-1-hydroxy-1,5-dimethyl-2-oxo-5-hexen-1-yl]-4,4,9,14-tetramethyl-, (2β,3α,8ξ,9β,10ξ,16α)- [ACD/Index Name]
β-D-Glucopyranoside de (1S,2S,8ξ,9β,16α,17ξ)-2,16,20-trihydroxy-9,10,14-triméthyl-11,22-dioxo-4,9-cyclo-9,10-sécocholesta-5,25-dién-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 811.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.3±6.0 kJ/mol
Flash Point: 247.4±27.8 °C
Index of Refraction: 1.597
Molar Refractivity: 172.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 114.42
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.27
ACD/KOC (pH 7.4): 114.42
Polar Surface Area: 194 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 504.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement