ChemSpider 2D Image | 1-[(3R,5S,8R,9S,10S,13S,14S)-10,13-Dimethyl-2',17-dioxohexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-3,5'-[1,3]oxazolidin]-3'-yl]-3-(1-pyrrolidinyl)-2-propanyl benzoate | C35H48N2O5

1-[(3R,5S,8R,9S,10S,13S,14S)-10,13-Dimethyl-2',17-dioxohexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-3,5'-[1,3]oxazolidin]-3'-yl]-3-(1-pyrrolidinyl)-2-propanyl benzoate

  • Molecular FormulaC35H48N2O5
  • Average mass576.766 Da
  • Monoisotopic mass576.356323 Da
  • ChemSpider ID9225279

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

1-[(3R,5S,8R,9S,10S,13S,14S)-10,13-Dimethyl-2',17-dioxohexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-3,5'-[1,3]oxazolidin]-3'-yl]-3-(1-pyrrolidinyl)-2-propanyl benzoate [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,5'-oxazolidine]-2',17(2H)-dione, 3'-[2-(benzoyloxy)-3-(1-pyrrolidinyl)propyl]tetradecahydro-10,13-dimethyl-, (3R,5S,8R,9S,10S,13S,14S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 733.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.4±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 160.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 74.66
ACD/KOC (pH 5.5): 105.97
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 1089.53
ACD/KOC (pH 7.4): 1546.33
Polar Surface Area: 76 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 467.9±5.0 cm3

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