ChemSpider 2D Image | (3S,5R,9R,10R,13R,14S,17S)-17-{(1R,2S)-1-[(2R,3R,4R)-3,4-Dimethyltetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyc lopenta[a]phenanthren-6-one (non-preferred name) | C28H44O6

(3S,5R,9R,10R,13R,14S,17S)-17-{(1R,2S)-1-[(2R,3R,4R)-3,4-Dimethyltetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyc lopenta[a]phenanthren-6-one (non-preferred name)

  • Molecular FormulaC28H44O6
  • Average mass476.645 Da
  • Monoisotopic mass476.313782 Da
  • ChemSpider ID78441095

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,5R,9R,10R,13R,14S,17S)-17-{(1R,2S)-1-[(2R,3R,4R)-3,4-Dimethyltetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyc lopenta[a]phenanthren-6-on (non-preferred name) [German] [ACD/IUPAC Name]
(3S,5R,9R,10R,13R,14S,17S)-17-{(1R,2S)-1-[(2R,3R,4R)-3,4-Dimethyltetrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyc lopenta[a]phenanthren-6-one (non-preferred name) [ACD/IUPAC Name]
(3S,5R,9R,10R,13R,14S,17S)-17-{(1R,2S)-1-[(2R,3R,4R)-3,4-Diméthyltétrahydro-2-furanyl]-1,2-dihydroxy-2-propanyl}-3,14-dihydroxy-10,13-diméthyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tétradécahydro-6H-cyc lopenta[a]phénanthrén-6-one (non-preferred name) [French] [ACD/IUPAC Name]
Ergost-7-en-6-one, 23,26-epoxy-3,14,20,22-tetrahydroxy-, (3β,5β,20S,22R,23R,25R)- [ACD/Index Name]
(23R,24R,25R)-23,26-epoxy-3β,14α,21α,22α-tetrahydroxyergost-7-en-6-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 658.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.0±6.0 kJ/mol
Flash Point: 214.7±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.27
ACD/KOC (pH 5.5): 300.01
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.27
ACD/KOC (pH 7.4): 300.01
Polar Surface Area: 107 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 384.8±5.0 cm3

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