ChemSpider 2D Image | (1R,3S,4R,5R,6R,7S,10R,13alpha,17alpha)-17-(3-Furyl)-1,7-dihydroxy-4,8,10-trimethyl-6,19-epoxy-4,9-cyclo-9,10-secoandrost-14-en-3-yl 3-methyl-2-butenoate | C31H42O6

(1R,3S,4R,5R,6R,7S,10R,13α,17α)-17-(3-Furyl)-1,7-dihydroxy-4,8,10-trimethyl-6,19-epoxy-4,9-cyclo-9,10-secoandrost-14-en-3-yl 3-methyl-2-butenoate

  • Molecular FormulaC31H42O6
  • Average mass510.662 Da
  • Monoisotopic mass510.298126 Da
  • ChemSpider ID29419988

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3S,4R,5R,6R,7S,10R,13α,17α)-17-(3-Furyl)-1,7-dihydroxy-4,8,10-trimethyl-6,19-epoxy-4,9-cyclo-9,10-secoandrost-14-en-3-yl 3-methyl-2-butenoate [ACD/IUPAC Name]
(1R,3S,4R,5R,6R,7S,10R,13α,17α)-17-(3-Furyl)-1,7-dihydroxy-4,8,10-trimethyl-6,19-epoxy-4,9-cyclo-9,10-secoandrost-14-en-3-yl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (1S,3R,3aR,5aR,6S,6aR,9R,9aS,11aR,11bR,11cR)-9-(3-furanyl)-1,2,3,3a,4,5a,6,6a,8,9,9a,10,11,11a,11b,11c-hexadecahydro-3,6-dihydroxy-3a,6a,9a,11b-tetramethylcyclopenta[7,8]ph enanthro[10,1-bc]furan-1-yl ester [ACD/Index Name]
3-Méthyl-2-buténoate de (1R,3S,4R,5R,6R,7S,10R,13α,17α)-17-(3-furyl)-1,7-dihydroxy-4,8,10-triméthyl-6,19-époxy-4,9-cyclo-9,10-sécoandrost-14-én-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4783.32
ACD/KOC (pH 5.5): 14981.07
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4783.31
ACD/KOC (pH 7.4): 14981.05
Polar Surface Area: 89 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 413.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement