ChemSpider 2D Image | (1S,4R,9beta,16alpha,24R)-1,16,20,25-Tetrahydroxy-9-(hydroxymethyl)-24-methoxy-10,14-dimethyl-4,9-cyclo-9,10-secocholest-5-ene-11,22-dione | C31H50O8

(1S,4R,9β,16α,24R)-1,16,20,25-Tetrahydroxy-9-(hydroxymethyl)-24-methoxy-10,14-dimethyl-4,9-cyclo-9,10-secocholest-5-ene-11,22-dione

  • Molecular FormulaC31H50O8
  • Average mass550.724 Da
  • Monoisotopic mass550.350586 Da
  • ChemSpider ID115267361

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4R,9β,16α,24R)-1,16,20,25-Tetrahydroxy-9-(hydroxymethyl)-24-methoxy-10,14-dimethyl-4,9-cyclo-9,10-secocholest-5-en-11,22-dion [German] [ACD/IUPAC Name]
(1S,4R,9β,16α,24R)-1,16,20,25-Tetrahydroxy-9-(hydroxymethyl)-24-methoxy-10,14-dimethyl-4,9-cyclo-9,10-secocholest-5-ene-11,22-dione [ACD/IUPAC Name]
(1S,4R,9β,16α,24R)-1,16,20,25-Tétrahydroxy-9-(hydroxyméthyl)-24-méthoxy-10,14-diméthyl-4,9-cyclo-9,10-sécocholest-5-ène-11,22-dione [French] [ACD/IUPAC Name]
Estr-5-en-11-one, 17-[(1R,4R)-1,5-dihydroxy-4-methoxy-1,5-dimethyl-2-oxohexyl]-3,16-dihydroxy-9-(hydroxymethyl)-4,4,14-trimethyl-, (3β,9β,10α,16α,17β)- [ACD/Index Name]
24(R)-methoxy-3β,16α,19,20β,25-pentahydroxycucurbit-5-en-11,22-dione
Cucurbitacin C4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 707.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.3±6.0 kJ/mol
Flash Point: 222.1±26.4 °C
Index of Refraction: 1.572
Molar Refractivity: 146.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.47
ACD/KOC (pH 5.5): 392.14
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.47
ACD/KOC (pH 7.4): 392.13
Polar Surface Area: 145 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 445.4±5.0 cm3

Click to predict properties on the Chemicalize site


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