ChemSpider 2D Image | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-(5-methylhexanoyl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl diacetate (non-preferred name) | C33H54O5

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-(5-methylhexanoyl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl diacetate (non-preferred name)

  • Molecular FormulaC33H54O5
  • Average mass530.779 Da
  • Monoisotopic mass530.397095 Da
  • ChemSpider ID76788007

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-(5-methylhexanoyl)hexadecahydro-1H-cyclopenta[a]phenanthren-3,12-diyl-diacetat (non-preferred name) [German] [ACD/IUPAC Name]
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-(5-methylhexanoyl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl diacetate (non-preferred name) [ACD/IUPAC Name]
1-Hexanone, 1-[(3β,5α,12β,17β)-3,12-bis(acetyloxy)-4,4,8,10,14-pentamethylgonan-17-yl]-5-methyl- [ACD/Index Name]
Diacétate de (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentaméthyl-17-(5-méthylhexanoyl)hexadécahydro-1H-cyclopenta[a]phénanthrène-3,12-diyle (non-preferred name) [French] [ACD/IUPAC 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: 561.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 230.0±28.8 °C
Index of Refraction: 1.512
Molar Refractivity: 150.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.92
ACD/LogD (pH 5.5): 8.06
ACD/BCF (pH 5.5): 784441.13
ACD/KOC (pH 5.5): 576628.00
ACD/LogD (pH 7.4): 8.06
ACD/BCF (pH 7.4): 784441.13
ACD/KOC (pH 7.4): 576628.00
Polar Surface Area: 70 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 500.8±5.0 cm3

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