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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)(CCCC(C)(C)O)O)O)C)C (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | (2beta,3beta,5beta)-2,3,14,20,25-Pentahydroxycholest-7-en-6-one | C27H44O6

(2β,3β,5β)-2,3,14,20,25-Pentahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID28525487
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2β,3β,5β)-2,3,14,20,25-Pentahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β)-2,3,14,20,25-Pentahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β)-2,3,14,20,25-Pentahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,20,25-pentahydroxy-, (2β,3β,5β)- [ACD/Index Name]
19536-24-4 [RN]
22-deoxy-20-hydroxyecdysone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±6.0 kJ/mol
Flash Point: 365.1±28.0 °C
Index of Refraction: 1.584
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.87
ACD/KOC (pH 5.5): 165.98
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.87
ACD/KOC (pH 7.4): 165.98
Polar Surface Area: 118 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 377.3±5.0 cm3

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