ChemSpider 2D Image | (8R,9S,10R,13S,14S,17S,8'R,9'S,10'R,13'S,14'S,17'S)-17,17'-(1,3-Butadiyne-1,4-diyl)bis(17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one) (non-p referred name) | C40H50O4

(8R,9S,10R,13S,14S,17S,8'R,9'S,10'R,13'S,14'S,17'S)-17,17'-(1,3-Butadiyne-1,4-diyl)bis(17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one) (non-p referred name)

  • Molecular FormulaC40H50O4
  • Average mass594.823 Da
  • Monoisotopic mass594.370911 Da
  • ChemSpider ID215651

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(8R,9S,10R,13S,14S,17S,8'R,9'S,10'R,13'S,14'S,17'S)-17,17'-(1,3-Butadiin-1,4-diyl)bis(17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on) (non-pre ferred name) [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17S,8'R,9'S,10'R,13'S,14'S,17'S)-17,17'-(1,3-Butadiyne-1,4-diyl)bis(17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one) (non-p referred name) [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17S,8'R,9'S,10'R,13'S,14'S,17'S)-17,17'-(1,3-Butadiyne-1,4-diyl)bis(17-hydroxy-13-méthyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one) (non-p referred name) [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17,17'-(1,3-butadiyne-1,4-diyl)bis[17-hydroxy-, (17β,17'β)- [ACD/Index Name]
7400-23-9 [RN]

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

NSC59465 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 782.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.8±6.0 kJ/mol
Flash Point: 441.0±29.4 °C
Index of Refraction: 1.628
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22785.57
ACD/KOC (pH 5.5): 45792.94
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22784.81
ACD/KOC (pH 7.4): 45791.43
Polar Surface Area: 75 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 477.3±5.0 cm3

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