ChemSpider 2D Image | Isotuberculosinol | C20H34O


  • 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]
Isotuberculosinol [Wiki]
  • 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

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

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

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