ChemSpider 2D Image | (8S,13S,14S,17R)-17-Hydroxy-13-methyl-17-[(~2~H_5_)-2-propen-1-yl]-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C21H21D5O2

(8S,13S,14S,17R)-17-Hydroxy-13-methyl-17-[(2H5)-2-propen-1-yl]-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

  • Molecular FormulaC21H21D5O2
  • Average mass315.461 Da
  • Monoisotopic mass315.224670 Da
  • ChemSpider ID58780440

  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8S,13S,14S,17R)-17-Hydroxy-13-methyl-17-[(2H5)-2-propen-1-yl]-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]
(8S,13S,14S,17R)-17-Hydroxy-13-methyl-17-[(2H5)-2-propen-1-yl]-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
(8S,13S,14S,17R)-17-Hydroxy-13-méthyl-17-[(2H5)-2-propén-1-yl]-1,2,6,7,8,13,14,15,16,17-décahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred name) [French] [ACD/IUPAC Name]
Estra-4,9,11-trien-3-one, 17-hydroxy-17-(2-propen-1-yl-d5)-, (17β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 210.1±21.3 °C
Index of Refraction: 1.594
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.66
ACD/KOC (pH 5.5): 2179.35
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.66
ACD/KOC (pH 7.4): 2179.35
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 269.8±5.0 cm3

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