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Search term: C1[C@]2([C@@](C[C@H]([C@H]1O)O)(C(=O)C=C1C2CC[C@]2([C@]1(CC[C@@H]2[C@]([C@@H](CC([C@H](CO)C)C)O)(O)C)O)C)O)C (Found by conversion of search term to chemical structure (connectivity match))

ChemSpider 2D Image | (2beta,3beta,5beta,22R,24xi,25R)-2,3,5,14,20,22,26-Heptahydroxyergost-7-en-6-one | C28H46O8

(2β,3β,5β,22R,24ξ,25R)-2,3,5,14,20,22,26-Heptahydroxyergost-7-en-6-one

  • Molecular FormulaC28H46O8
  • Average mass510.660 Da
  • Monoisotopic mass510.319275 Da
  • ChemSpider ID8753025
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(2β,3β,5β,22R,24ξ,25R)-2,3,5,14,20,22,26-Heptahydroxyergost-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,22R,24ξ,25R)-2,3,5,14,20,22,26-Heptahydroxyergost-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,22R,24ξ,25R)-2,3,5,14,20,22,26-Heptahydroxyergost-7-én-6-one [French] [ACD/IUPAC Name]
Ergost-7-en-6-one, 2,3,5,14,20,22,26-heptahydroxy-, (2β,3β,5β,22R,24ξ,25R)- [ACD/Index Name]
palythoalone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 745.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.0±6.0 kJ/mol
Flash Point: 418.3±29.4 °C
Index of Refraction: 1.605
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.34
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.34
Polar Surface Area: 159 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 389.1±5.0 cm3

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