ChemSpider 2D Image | Isotuberculosinol | C20H34O

Isotuberculosinol

  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID26331708

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1-Naphthalenepropanol, α-ethenyl-1,2,3,5,6,7,8,8a-octahydro-α,1,2,5,5-pentamethyl-, (1R,2S,8aS)- [ACD/Index Name]
3-Méthyl-5-[(1R,2S,8aS)-1,2,5,5-tétraméthyl-1,2,3,5,6,7,8,8a-octahydro-1-naphtalényl]-1-pentén-3-ol [French] [ACD/IUPAC Name]
3-Methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]-1-penten-3-ol [ACD/IUPAC Name]
3-Methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalinyl]-1-penten-3-ol [German] [ACD/IUPAC Name]
edaxadiene
Isotuberculosinol [Wiki]
nosyberkol
3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol
Isotuberculosino
  • Miscellaneous

    • Chemical Class:

      A bicyclic halimane-type diterpenoid produced by the pathogen <ital>Mycobacterium tuberculosis</ital> as a defense against macrophage attack. The structure was revised in 2010, having been initially t hought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, <ital>Raspailia</ital> sp., collected from the Nosy Be island of Madagascar. ChEBI CHEBI:59685
      A bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially t; hought to b e tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59685
      A bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. ChEBI CHEBI:59685

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

Density: 0.9±0.1 g/cm3
Boiling Point: 376.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.1±6.0 kJ/mol
Flash Point: 122.5±15.6 °C
Index of Refraction: 1.506
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51427.62
ACD/KOC (pH 5.5): 82008.05
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51427.62
ACD/KOC (pH 7.4): 82008.05
Polar Surface Area: 20 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 308.3±5.0 cm3

Click to predict properties on the Chemicalize site


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