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Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H]([C@H]1[C@@H]([C@H](C)C(=O)O1)CC)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))

ChemSpider 2D Image | 5-{(1S,2R)-1,2-Dihydroxy-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}-4-ethyl-3-
methyldihydro-2(3H)-furanone | C29H44O8

5-{(1S,2R)-1,2-Dihydroxy-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}-4-ethyl-3- methyldihydro-2(3H)-furanone

  • Molecular FormulaC29H44O8
  • Average mass520.655 Da
  • Monoisotopic mass520.303589 Da
  • ChemSpider ID28286387
  • defined stereocentres - 10 of 13 defined stereocentres


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5-{(1S,2R)-1,2-Dihydroxy-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}-4-ethyl-3- methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-{(1S,2R)-1,2-Dihydroxy-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}-4-ethyl-3- methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
5-{(1S,2R)-1,2-Dihydroxy-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-diméthyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]propyl}-4-éthyl-3- méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
reptanslactone A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 735.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.5±6.0 kJ/mol
Flash Point: 239.2±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 47.03
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 47.03
Polar Surface Area: 145 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 395.5±5.0 cm3

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