ChemSpider 2D Image | (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-Hydroxy-6-methyl-2-heptanyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-7-yl benzoate | C36H54O5

(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-Hydroxy-6-methyl-2-heptanyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-7-yl benzoate

  • Molecular FormulaC36H54O5
  • Average mass566.811 Da
  • Monoisotopic mass566.397095 Da
  • ChemSpider ID8849867

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-Hydroxy-6-methyl-2-heptanyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-7-yl benzoate [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-17-butanol, 7-(benzoyloxy)hexadecahydro-δ,10,13-trimethyl-α-(1-methylethyl)-, (αR,δR,5S,7R,8R,9S,10S,13R,14S,17R)- [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: 638.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 191.4±23.6 °C
Index of Refraction: 1.559
Molar Refractivity: 162.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 7.95
ACD/BCF (pH 5.5): 643881.50
ACD/KOC (pH 5.5): 500626.59
ACD/LogD (pH 7.4): 7.95
ACD/BCF (pH 7.4): 643881.50
ACD/KOC (pH 7.4): 500626.59
Polar Surface Area: 65 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 502.4±5.0 cm3

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