ChemSpider 2D Image | compound 18 [PMID: 8426367] | C31H52O2

compound 18 [PMID: 8426367]

  • Molecular FormulaC31H52O2
  • Average mass456.743 Da
  • Monoisotopic mass456.396729 Da
  • ChemSpider ID23210840

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

1-[(3S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-14H-cyclopenta[a]phenanthren-14-yl]ethanone (non-preferred name)
1-{(3S,10R,13R,14S,17R)-3-Hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-14H-cyclopenta[a]phenanthren-14-yl}ethanon [German] [ACD/IUPAC Name]
1-{(3S,10R,13R,14S,17R)-3-Hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-14H-cyclopenta[a]phenanthren-14-yl}ethanone [ACD/IUPAC Name]
1-{(3S,10R,13R,14S,17R)-3-Hydroxy-4,4,10,13-tétraméthyl-17-[(2R)-6-méthyl-2-heptanyl]-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tétradécahydro-14H-cyclopenta[a]phénanthrén-14-yl}éthanone [French] [ACD/IUPAC Name]
compound 18 [PMID: 8426367]
1-[(2R,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-11-yl]ethan-1-one
1-[(2R,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-11-yl]ethan-1-one
1-[17-(1,5-Dimethyl-hexyl)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-14-yl]-ethanone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.1±6.0 kJ/mol
Flash Point: 225.1±22.7 °C
Index of Refraction: 1.524
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.45
ACD/LogD (pH 5.5): 8.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 845426.50
ACD/LogD (pH 7.4): 8.36
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 845426.50
Polar Surface Area: 37 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 453.0±5.0 cm3

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