ChemSpider 2D Image | (2S,4R,9beta,16alpha,17xi,20xi,23E)-25-Acetoxy-2,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl (9Z)-9-octadecenoate | C50H78O9

(2S,4R,9β,16α,17ξ,20ξ,23E)-25-Acetoxy-2,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl (9Z)-9-octadecenoate

  • Molecular FormulaC50H78O9
  • Average mass823.149 Da
  • Monoisotopic mass822.564575 Da
  • ChemSpider ID78436570

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2S,4R,9β,16α,17ξ,20ξ,23E)-25-Acetoxy-2,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl (9Z)-9-octadecenoate [ACD/IUPAC Name]
(2S,4R,9β,16α,17ξ,20ξ,23E)-25-Acetoxy-2,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Octadécénoate de (2S,4R,9β,16α,17ξ,20ξ,23E)-25-acétoxy-2,20-dihydroxy-9,10,14-triméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-5,23-dién-16-yle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (2β,9β,10α,16α)-17-[(3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-hydroxy-4,4,9,14-tetramethyl-3,11-dioxoestr-5-en-16-yl ester, (9Z)- [ACD/Index Name]
Cucurbitacin B oleyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 841.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.0±6.0 kJ/mol
Flash Point: 230.9±27.8 °C
Index of Refraction: 1.539
Molar Refractivity: 232.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 11.13
ACD/LogD (pH 5.5): 10.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 144 Å2
Polarizability: 92.0±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 740.2±5.0 cm3

Click to predict properties on the Chemicalize site


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