ChemSpider 2D Image | (5alpha,7alpha,13alpha,17alpha,20S,21R,23R,24S)-21-Acetoxy-7-hydroxy-4,4,8-trimethyl-21,23:24,25-diepoxycholesta-1,14-dien-3-one | C32H46O6

(5α,7α,13α,17α,20S,21R,23R,24S)-21-Acetoxy-7-hydroxy-4,4,8-trimethyl-21,23:24,25-diepoxycholesta-1,14-dien-3-one

  • Molecular FormulaC32H46O6
  • Average mass526.704 Da
  • Monoisotopic mass526.329468 Da
  • ChemSpider ID25053202

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5α,7α,13α,17α,20S,21R,23R,24S)-21-Acetoxy-7-hydroxy-4,4,8-trimethyl-21,23:24,25-diepoxycholesta-1,14-dien-3-on [German] [ACD/IUPAC Name]
(5α,7α,13α,17α,20S,21R,23R,24S)-21-Acetoxy-7-hydroxy-4,4,8-trimethyl-21,23:24,25-diepoxycholesta-1,14-dien-3-one [ACD/IUPAC Name]
(5α,7α,13α,17α,20S,21R,23R,24S)-21-Acétoxy-7-hydroxy-4,4,8-triméthyl-21,23:24,25-diépoxycholesta-1,14-dién-3-one [French] [ACD/IUPAC Name]
NEEMFRUITIN B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 187.8±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1089.63
ACD/KOC (pH 5.5): 5196.16
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1089.63
ACD/KOC (pH 7.4): 5196.16
Polar Surface Area: 85 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 441.1±5.0 cm3

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