ChemSpider 2D Image | (8S,11R,13S,14S,17S)-17-Hydroxy-13-methyl-11-(4-{methyl[(~3~H_3_)methyl]amino}phenyl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred nam e) | C29H32T3NO2

(8S,11R,13S,14S,17S)-17-Hydroxy-13-methyl-11-(4-{methyl[(3H3)methyl]amino}phenyl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred nam e)

  • Molecular FormulaC29H32T3NO2
  • Average mass435.618 Da
  • Monoisotopic mass435.291443 Da
  • ChemSpider ID8678433

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8S,11R,13S,14S,17S)-17-Hydroxy-13-methyl-11-(4-{methyl[(3H3)methyl]amino}phenyl)-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name ) [German] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-17-Hydroxy-13-methyl-11-(4-{methyl[(3H3)methyl]amino}phenyl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred nam e) [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-17-Hydroxy-13-méthyl-11-(4-{méthyl[(3H3)méthyl]amino}phényl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred nam e) [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 17-hydroxy-11-[4-(methylmethyl-t3-amino)phenyl]-17-(1-propyn-1-yl)-, (11β,17β)- [ACD/Index Name]

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

Density:
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.0±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2579.45
ACD/KOC (pH 5.5): 7998.66
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4896.89
ACD/KOC (pH 7.4): 15184.86
Polar Surface Area: 41 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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