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(=O)C[C@@H]1[C@H](OC(=O)[C@H]1C)C)O)O)C)C (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | (2beta,3beta,5beta,24S,25S,28R)-2,3,14,20-Tetrahydroxy-26,28-epoxystigmast-7-ene-6,22,26-trione | C29H42O8

(2β,3β,5β,24S,25S,28R)-2,3,14,20-Tetrahydroxy-26,28-epoxystigmast-7-ene-6,22,26-trione

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID23339061
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(2β,3β,5β,24S,25S,28R)-2,3,14,20-Tetrahydroxy-26,28-epoxystigmast-7-en-6,22,26-trion [German] [ACD/IUPAC Name]
(2β,3β,5β,24S,25S,28R)-2,3,14,20-Tetrahydroxy-26,28-epoxystigmast-7-ene-6,22,26-trione [ACD/IUPAC Name]
(2β,3β,5β,24S,25S,28R)-2,3,14,20-Tétrahydroxy-26,28-époxystigmast-7-ène-6,22,26-trione [French] [ACD/IUPAC Name]
Stigmast-7-ene-6,22,26-trione, 26,28-epoxy-2,3,14,20-tetrahydroxy-, (2β,3β,5β,24S,25S,28R)- [ACD/Index Name]
(3S,4S,5R)-4-((R)-3-hydroxy-2-oxo-3-((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)butyl)-3,5-dimethyldihydrofuran-2(3H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.8±6.0 kJ/mol
Flash Point: 233.6±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 60.79
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 60.79
Polar Surface Area: 141 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 394.4±5.0 cm3

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