ChemSpider 2D Image | (3S,5S,8S,9S,10R,13R,14S,17R)-5-Cyano-10,13-dimethyl-17-[(2R)-6-methyl-3-propyl-2-heptanyl]-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate (non-preferred name) | C33H53NO3

(3S,5S,8S,9S,10R,13R,14S,17R)-5-Cyano-10,13-dimethyl-17-[(2R)-6-methyl-3-propyl-2-heptanyl]-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate (non-preferred name)

  • Molecular FormulaC33H53NO3
  • Average mass511.779 Da
  • Monoisotopic mass511.402557 Da
  • ChemSpider ID73978446

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3S,5S,8S,9S,10R,13R,14S,17R)-5-Cyan-10,13-dimethyl-17-[(2R)-6-methyl-3-propyl-2-heptanyl]-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl-acetat (non-preferred name) [German] [ACD/IUPAC Name]
(3S,5S,8S,9S,10R,13R,14S,17R)-5-Cyano-10,13-dimethyl-17-[(2R)-6-methyl-3-propyl-2-heptanyl]-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate (non-preferred name) [ACD/IUPAC Name]
Acétate de (3S,5S,8S,9S,10R,13R,14S,17R)-5-cyano-10,13-diméthyl-17-[(2R)-6-méthyl-3-propyl-2-heptanyl]-7-oxohexadécahydro-1H-cyclopenta[a]phénanthrén-3-yle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 590.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 252.5±18.9 °C
Index of Refraction: 1.516
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 8.37
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 849704.44
ACD/LogD (pH 7.4): 8.37
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 849704.44
Polar Surface Area: 67 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 491.8±5.0 cm3

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