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(C[C@@H]([C@@H]2[C@](C)([C@H](O)CCC(C)(C)O)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))

ChemSpider 2D Image | (2beta,3beta,5beta,9xi,16beta,20S,22R)-2,3,14,16,20,22,25-Heptahydroxycholest-7-en-6-one | C27H44O8

(2β,3β,5β,9ξ,16β,20S,22R)-2,3,14,16,20,22,25-Heptahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O8
  • Average mass496.634 Da
  • Monoisotopic mass496.303619 Da
  • ChemSpider ID78442748
  • defined stereocentres - 9 of 11 defined stereocentres


More details:






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

(2β,3β,5β,9ξ,16β,20S,22R)-2,3,14,16,20,22,25-Heptahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,9ξ,16β,20S,22R)-2,3,14,16,20,22,25-Heptahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,9ξ,16β,20S,22R)-2,3,14,16,20,22,25-Heptahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,16,20,22,25-heptahydroxy-, (2β,3β,5β,9ξ,16β,20S,22R)- [ACD/Index Name]
Malacosterone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 738.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.0±6.0 kJ/mol
Flash Point: 414.4±29.4 °C
Index of Refraction: 1.610
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.88
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.88
Polar Surface Area: 159 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 373.1±5.0 cm3

Click to predict properties on the Chemicalize site






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