ChemSpider 2D Image | (3R,5S,6R,9alpha,10S,17beta)-6,10-Dihydroxy-3-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-3,9-cyclo-9,10-secoestr-7-en-4-one | C27H42O3

(3R,5S,6R,9α,10S,17β)-6,10-Dihydroxy-3-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-3,9-cyclo-9,10-secoestr-7-en-4-one

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID35516839

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R,5S,6R,9α,10S,17β)-6,10-Dihydroxy-3-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-3,9-cyclo-9,10-secoestr-7-en-4-on [German] [ACD/IUPAC Name]
(3R,5S,6R,9α,10S,17β)-6,10-Dihydroxy-3-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-3,9-cyclo-9,10-secoestr-7-en-4-one [ACD/IUPAC Name]
(3R,5S,6R,9α,10S,17β)-6,10-Dihydroxy-3-méthyl-17-[(2R)-6-méthyl-5-heptén-2-yl]-3,9-cyclo-9,10-sécoestr-7-én-4-one [French] [ACD/IUPAC Name]
6,10-Methanocyclonon[e]inden-13-one, 3-[(1R)-1,5-dimethyl-4-hexen-1-yl]-1,2,3,3a,4,5,5a,6,7,8,9,10,11,12b-tetradecahydro-9,11-dihydroxy-3a,6-dimethyl-, (3R,3aR,5aS,6R,9S,10S,11R,12bR)- [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: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 301.0±26.6 °C
Index of Refraction: 1.554
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26518.51
ACD/KOC (pH 5.5): 51045.98
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26518.48
ACD/KOC (pH 7.4): 51045.93
Polar Surface Area: 58 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 378.7±5.0 cm3

Click to predict properties on the Chemicalize site


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