ChemSpider 2D Image | arabidiol | C30H52O2

arabidiol

  • Molecular FormulaC30H52O2
  • Average mass444.733 Da
  • Monoisotopic mass444.396729 Da
  • ChemSpider ID26332696

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-Hydroxy-6,10-diméthyl-5,9-undécadién-2-yl]-3a,6,6,9a-tétraméthyldodécahydro-1H-cyclopenta[a]naphtalén-7-ol [French] [ACD/IUPAC Name]
(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-Hydroxy-6,10-dimethyl-5,9-undecadien-2-yl]-3a,6,6,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalen-7-ol [ACD/IUPAC Name]
(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-Hydroxy-6,10-dimethyl-5,9-undecadien-2-yl]-3a,6,6,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalin-7-ol [German] [ACD/IUPAC Name]
1H-Benz[e]indene-3-methanol, α-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]dodecahydro-7-hydroxy-α,3a,6,6,9a-pentamethyl-, (αR,3R,3aR,5aR,7S,9aR,9bR)- [ACD/Index Name]
845796-91-0 [RN]
arabidiol
(13R)-malabarica-17,21-diene-3β,14-diol
(13R, 14R, 17E)-malabarica-17,21-diene-3&β;,14-diol
(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,6,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalen-7-ol
  • Miscellaneous

    • Chemical Class:

      A tricyclic triterpenoid that is perhydro-1<element>H</element>-cyclopenta[<ital>a</ital>]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2<stereo>R</stereo>,5<stereo>E</stereo>)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3<stereo>R</stereo>,3a<stereo>R</stereo>,5a<stereo>R</stereo>,7<stereo>S </stereo>,9a<stereo>R</stereo>,9b<stereo>R</stereo>-isomer). ChEBI CHEBI:62417
      A tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6 ,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S,9aR,9bR-isomer). ChEBI CHEBI:62417
      A tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position; 7, and by a (2R,5E)-2-hydroxy -6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S; ,9aR,9bR-isomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62417

    • Compound Source:

      arabidiol biosynthesis PlantCyc CPD-10307
      Arabidopsis halleri PlantCyc CPD-10307
      Arabidopsis lyrata PlantCyc CPD-10307
      Arabidopsis thaliana col PlantCyc CPD-10307
      Brassica napus PlantCyc CPD-10307
      Brassica oleracea var. oleracea PlantCyc CPD-10307
      Brassica rapa FPsc PlantCyc CPD-10307
      Linum usitatissimum PlantCyc CPD-10307

    • Bio Activity:

      arabidiol -> (3S)-2,3-epoxy-2,3-dihydrosqualene + H2O PlantCyc CPD-10307

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

Density: 1.0±0.1 g/cm3
Boiling Point: 535.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 213.7±19.2 °C
Index of Refraction: 1.514
Molar Refractivity: 137.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.36
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1002070.69
ACD/LogD (pH 7.4): 8.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1002070.69
Polar Surface Area: 40 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 456.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement