ChemSpider 2D Image | 20-methyl-21,22-didehydro-20,21-dihydrobotryococcene | C31H52

20-methyl-21,22-didehydro-20,21-dihydrobotryococcene

  • Molecular FormulaC31H52
  • Average mass424.745 Da
  • Monoisotopic mass424.406891 Da
  • ChemSpider ID28533339

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6E,10R,11E,13S,16E)-2,3,6,10,13,17,21-Heptamethyl-13-vinyl-1,6,11,16,20-docosapentaen [German] [ACD/IUPAC Name]
(6E,10R,11E,13S,16E)-2,3,6,10,13,17,21-Heptamethyl-13-vinyl-1,6,11,16,20-docosapentaene [ACD/IUPAC Name]
(6E,10R,11E,13S,16E)-2,3,6,10,13,17,21-Heptaméthyl-13-vinyl-1,6,11,16,20-docosapentaène [French] [ACD/IUPAC Name]
1,6,11,16,20-Docosapentaene, 13-ethenyl-2,3,6,10,13,17,21-heptamethyl-, (6E,10R,11E,13S,16E)- [ACD/Index Name]
20-methyl-21,22-didehydro-20,21-dihydrobotryococcene
(6E,10R,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyl-docosa-1,6,11,16,20-pentaene
(6E,10R,11E,13S,16E)-2,3,6,10,13,17,21-heptamethyl-13-vinyldocosa-1,6,11,16,20-pentaene
showacene
  • Miscellaneous

    • Chemical Class:

      A triterpenoid obtained by methylation at position 20 of C<smallsub>30</smallsub>-botryococcene with concomitant double bond migration from position 20 to position 21. ChEBI CHEBI:70864
      A triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70864, CHEBI:70864

    • Compound Source:

      botryococcenes and methylated squalene biosynthesis PlantCyc CPD-14261
      Linum usitatissimum PlantCyc CPD-14261

    • Bio Activity:

      S-adenosyl-L-methionine + C30 botryococcene -> showacene + S-adenosyl-L-homocysteine + H+ PlantCyc CPD-14261
      S-adenosyl-L-methionine + showacene -> 3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene + S-adenosyl-L-homocysteine + H+ PlantCyc CPD-14261

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

Density: 0.8±0.1 g/cm3
Boiling Point: 493.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.1±0.8 kJ/mol
Flash Point: 255.0±22.2 °C
Index of Refraction: 1.485
Molar Refractivity: 144.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 13.90
ACD/LogD (pH 5.5): 11.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 504.9±3.0 cm3

Click to predict properties on the Chemicalize site


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