ChemSpider 2D Image | (1R,4S,5R,6R,9alpha,17beta)-6-Hydroxy-1-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-10-oxo-1,9-cyclo-9,10-secoestr-7-en-4-yl acetate | C29H44O4

(1R,4S,5R,6R,9α,17β)-6-Hydroxy-1-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-10-oxo-1,9-cyclo-9,10-secoestr-7-en-4-yl acetate

  • Molecular FormulaC29H44O4
  • Average mass456.657 Da
  • Monoisotopic mass456.323975 Da
  • ChemSpider ID35516840

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,4S,5R,6R,9α,17β)-6-Hydroxy-1-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-10-oxo-1,9-cyclo-9,10-secoestr-7-en-4-yl acetate [ACD/IUPAC Name]
(1R,4S,5R,6R,9α,17β)-6-Hydroxy-1-methyl-17-[(2R)-6-methyl-5-hepten-2-yl]-10-oxo-1,9-cyclo-9,10-secoestr-7-en-4-yl-acetat [German] [ACD/IUPAC Name]
6,10-Methanocyclonon[e]inden-13-one, 9-(acetyloxy)-3-[(1R)-1,5-dimethyl-4-hexen-1-yl]-1,2,3,3a,4,5,5a,6,7,8,9,10,11,12b-tetradecahydro-11-hydroxy-3a,6-dimethyl-, (3R,3aR,5aS,6R,9S,10R,11R,12bR)- [ACD/Index Name]
Acétate de (1R,4S,5R,6R,9α,17β)-6-hydroxy-1-méthyl-17-[(2R)-6-méthyl-5-heptén-2-yl]-10-oxo-1,9-cyclo-9,10-sécoestr-7-én-4-yle [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: 555.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 173.3±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 69126.78
ACD/KOC (pH 5.5): 101344.41
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 69126.70
ACD/KOC (pH 7.4): 101344.29
Polar Surface Area: 64 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 416.5±5.0 cm3

Click to predict properties on the Chemicalize site


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