ChemSpider 2D Image | (1R,3aS,3bS,7aR,8aR,8bS,8cS,10aR)-1-Acetyl-5-chloro-1-hydroxy-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one | C22H27ClO3

(1R,3aS,3bS,7aR,8aR,8bS,8cS,10aR)-1-Acetyl-5-chloro-1-hydroxy-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one

  • Molecular FormulaC22H27ClO3
  • Average mass374.901 Da
  • Monoisotopic mass374.164886 Da
  • ChemSpider ID114814889

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,3bS,7aR,8aR,8bS,8cS,10aR)-1-Acetyl-5-chlor-1-hydroxy-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-on [German] [ACD/IUPAC Name]
(1R,3aS,3bS,7aR,8aR,8bS,8cS,10aR)-1-Acetyl-5-chloro-1-hydroxy-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one [ACD/IUPAC Name]
(1R,3aS,3bS,7aR,8aR,8bS,8cS,10aR)-1-Acétyl-5-chloro-1-hydroxy-8b,10a-diméthyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodécahydrocyclopenta[a]cyclopropa[g]phénanthrén-7(1H)-one [French] [ACD/IUPAC Name]
Cyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one, 1-acetyl-5-chloro-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydro-1-hydroxy-8b,10a-dimethyl-, (1R,3aS,3bS,7aR,8aR,8bS,8cS,10aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 521.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 268.9±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.10
ACD/KOC (pH 5.5): 1039.77
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.10
ACD/KOC (pH 7.4): 1039.76
Polar Surface Area: 54 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 289.2±5.0 cm3

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