ChemSpider 2D Image | (1R,8xi,9beta,16alpha,17xi,20xi,23E)-1,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate | C32H48O8

(1R,8ξ,9β,16α,17ξ,20ξ,23E)-1,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate

  • Molecular FormulaC32H48O8
  • Average mass560.719 Da
  • Monoisotopic mass560.334900 Da
  • ChemSpider ID4651048

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(1R,8ξ,9β,16α,17ξ,20ξ,23E)-1,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate [ACD/IUPAC Name]
(1R,8ξ,9β,16α,17ξ,20ξ,23E)-1,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1R,8ξ,9β,16α,17ξ,20ξ,23E)-1,16,20-trihydroxy-9-(hydroxyméthyl)-10,14-diméthyl-11,22-dioxo-4,9-cyclo-9,10-sécocholesta-5,23-dién-25-yle [French] [ACD/IUPAC Name]
Estr-5-en-11-one, 17-[(3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-3,16-dihydroxy-9-(hydroxymethyl)-4,4,14-trimethyl-, (3α,8ξ,9β,10ξ,16α)- [ACD/Index Name]
5-[3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-2,3,4,7,8, 9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] -5-hydroxy-1,1-dimethyl-4-oxohex-2-eny
cid_5713277

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

Density: 1.2±0.1 g/cm3
Boiling Point: 701.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.3±6.0 kJ/mol
Flash Point: 218.6±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 149.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.23
ACD/KOC (pH 5.5): 1123.36
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.23
ACD/KOC (pH 7.4): 1123.35
Polar Surface Area: 141 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 453.7±5.0 cm3

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