ChemSpider 2D Image | (5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5R)-5-[(2S)-3,3-Dimethyl-2-oxiranyl]-2,5-dimethoxytetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-1,2,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]p henanthren-3-one (non-preferred name) | C32H50O5

(5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5R)-5-[(2S)-3,3-Dimethyl-2-oxiranyl]-2,5-dimethoxytetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-1,2,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]p henanthren-3-one (non-preferred name)

  • Molecular FormulaC32H50O5
  • Average mass514.736 Da
  • Monoisotopic mass514.365845 Da
  • ChemSpider ID33823637

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5R)-5-[(2S)-3,3-Dimethyl-2-oxiranyl]-2,5-dimethoxytetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-1,2,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]p henanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]
(5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5R)-5-[(2S)-3,3-Dimethyl-2-oxiranyl]-2,5-dimethoxytetrahydro-3-furanyl}-4,4,10,13,14-pentamethyl-1,2,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]p henanthren-3-one (non-preferred name) [ACD/IUPAC Name]
(5R,9R,10R,13S,14S,17S)-17-{(2R,3S,5R)-5-[(2S)-3,3-Diméthyl-2-oxiranyl]-2,5-diméthoxytétrahydro-3-furanyl}-4,4,10,13,14-pentaméthyl-1,2,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]p hénanthrén-3-one (non-preferred name) [French] [ACD/IUPAC Name]
1351617-74-7 [RN]
21,23:24,25-Diepoxy-21,23-
21,23:24,25-Diepoxy-21,23-dimethoxytirucall-7-en-3-one
MFCD28100292

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 234.2±30.2 °C
Index of Refraction: 1.543
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19479.74
ACD/KOC (pH 5.5): 40932.67
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19479.74
ACD/KOC (pH 7.4): 40932.67
Polar Surface Area: 57 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 458.9±5.0 cm3

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