ChemSpider 2D Image | Achilleol B | C30H50O

Achilleol B

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID27471297

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,3R)-2,2-Dimethyl-4-methylen-3-{(3E)-3-methyl-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-3-hexen-1-yl}cyclohexanol [German] [ACD/IUPAC Name]
(1S,3R)-2,2-Diméthyl-4-méthylène-3-{(3E)-3-méthyl-6-[(4aR,8aR)-2,4a,7,7-tétraméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-3-hexén-1-yl}cyclohexanol [French] [ACD/IUPAC Name]
(1S,3R)-2,2-Dimethyl-4-methylene-3-{(3E)-3-methyl-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-hexen-1-yl}cyclohexanol [ACD/IUPAC Name]
Achilleol B
Cyclohexanol, 2,2-dimethyl-4-methylene-3-[(3E)-3-methyl-6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2,4a,7,7-tetramethyl-1-naphthalenyl]-3-hexen-1-yl]-, (1S,3R)- [ACD/Index Name]
()-achilleol B
(1S,3R)-2,2-dimethyl-4-methylidene-3-{(3E)-3-methyl-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-3-en-1-yl}cyclohexanol

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

CHEBI:63461 [DBID]
  • Miscellaneous

    • Chemical Class:

      A tricyclic triterpenoid formed probably by cyclisation of (3<stereo>S</stereo>)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. ChEBI CHEBI:63461
      A tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63461, CHEBI:63461

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

Density: 1.0±0.1 g/cm3
Boiling Point: 501.5±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 223.0±22.1 °C
Index of Refraction: 1.519
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 11.65
ACD/LogD (pH 5.5): 10.79
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.79
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 444.8±5.0 cm3

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