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Search term: CC(C)CCC([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[H])O[H])C)C)O[H])O[H])=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | (2beta,3beta,5beta)-2,3,14,20-Tetrahydroxycholesta-7,9(11)-diene-6,22-dione | C27H40O6

(2β,3β,5β)-2,3,14,20-Tetrahydroxycholesta-7,9(11)-diene-6,22-dione

  • Molecular FormulaC27H40O6
  • Average mass460.603 Da
  • Monoisotopic mass460.282501 Da
  • ChemSpider ID113385116
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2β,3β,5β)-2,3,14,20-Tetrahydroxycholesta-7,9(11)-dien-6,22-dion [German] [ACD/IUPAC Name]
(2β,3β,5β)-2,3,14,20-Tetrahydroxycholesta-7,9(11)-diene-6,22-dione [ACD/IUPAC Name]
(2β,3β,5β)-2,3,14,20-Tétrahydroxycholesta-7,9(11)-diène-6,22-dione [French] [ACD/IUPAC Name]
Cholesta-7,9(11)-diene-6,22-dione, 2,3,14,20-tetrahydroxy-, (2β,3β,5β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 359.0±28.0 °C
Index of Refraction: 1.589
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.78
ACD/KOC (pH 5.5): 520.56
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.78
ACD/KOC (pH 7.4): 520.56
Polar Surface Area: 115 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 369.7±5.0 cm3

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