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(CC[C@@H]2[C@](C)([C@H]1C(C(C(C)C)C)O1)O)O)C)C (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2beta,3beta,5beta,22R,24xi)-2,3,14,20-Tetrahydroxy-22,23-epoxyergost-7-en-6-one | C28H44O6

(2β,3β,5β,22R,24ξ)-2,3,14,20-Tetrahydroxy-22,23-epoxyergost-7-en-6-one

  • Molecular FormulaC28H44O6
  • Average mass476.645 Da
  • Monoisotopic mass476.313782 Da
  • ChemSpider ID28941985

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(2β,3β,5β,22R,24ξ)-2,3,14,20-Tetrahydroxy-22,23-epoxyergost-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,22R,24ξ)-2,3,14,20-Tetrahydroxy-22,23-epoxyergost-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,22R,24ξ)-2,3,14,20-Tétrahydroxy-22,23-époxyergost-7-én-6-one [French] [ACD/IUPAC Name]
Ergost-7-en-6-one, 22,23-epoxy-2,3,14,20-tetrahydroxy-, (2β,3β,5β,22R,24ξ)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL410507/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 625.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 201.7±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.30
ACD/KOC (pH 5.5): 935.44
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.30
ACD/KOC (pH 7.4): 935.44
Polar Surface Area: 111 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

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