Found 1 result

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](O[C@]1(COC[C@H]([C@H]([C@H]1O)O)O)OC)CCC(C)(C)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3S)-2,6-Dihydroxy-6-methyl-3-{[(3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxy-3-oxepanyl]oxy}-2-heptanyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15 ,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one (non-preferred name) | C34H56O12

(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3S)-2,6-Dihydroxy-6-methyl-3-{[(3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxy-3-oxepanyl]oxy}-2-heptanyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15 ,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one (non-preferred name)

  • Molecular FormulaC34H56O12
  • Average mass656.801 Da
  • Monoisotopic mass656.377197 Da
  • ChemSpider ID58988180

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3S)-2,6-Dihydroxy-6-methyl-3-{[(3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxy-3-oxepanyl]oxy}-2-heptanyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15 ,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-on (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3S)-2,6-Dihydroxy-6-methyl-3-{[(3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxy-3-oxepanyl]oxy}-2-heptanyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15 ,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one (non-preferred name) [ACD/IUPAC Name]
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3S)-2,6-Dihydroxy-6-méthyl-3-{[(3S,4R,5R,6R)-4,5,6-trihydroxy-3-méthoxy-3-oxépanyl]oxy}-2-heptanyl]-2,3,14-trihydroxy-10,13-diméthyl-1,2,3,4,5,9,10,11,12,13,14,15 ,16,17-tétradécahydro-6H-cyclopenta[a]phénanthrén-6-one (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 843.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.4±6.0 kJ/mol
Flash Point: 260.8±27.8 °C
Index of Refraction: 1.605
Molar Refractivity: 166.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.39
ACD/KOC (pH 5.5): 64.87
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 64.87
Polar Surface Area: 207 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 483.2±5.0 cm3

Click to predict properties on the Chemicalize site


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