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Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C)O)O)C)O)C (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | (2beta,3beta,5beta,11alpha,22R)-2,3,11,14,20,25-Hexahydroxy-6-oxocholest-7-en-22-yl acetate | C29H46O9

(2β,3β,5β,11α,22R)-2,3,11,14,20,25-Hexahydroxy-6-oxocholest-7-en-22-yl acetate

  • Molecular FormulaC29H46O9
  • Average mass538.670 Da
  • Monoisotopic mass538.314209 Da
  • ChemSpider ID113385081
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2β,3β,5β,11α,22R)-2,3,11,14,20,25-Hexahydroxy-6-oxocholest-7-en-22-yl acetate [ACD/IUPAC Name]
(2β,3β,5β,11α,22R)-2,3,11,14,20,25-Hexahydroxy-6-oxocholest-7-en-22-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2β,3β,5β,11α,22R)-2,3,11,14,20,25-hexahydroxy-6-oxocholest-7-én-22-yle [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 22-(acetyloxy)-2,3,11,14,20,25-hexahydroxy-, (2β,3β,5β,11α,22R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.4±6.0 kJ/mol
Flash Point: 238.4±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.30
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 42.13
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 42.13
Polar Surface Area: 165 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 410.7±5.0 cm3

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