ChemSpider 2D Image | beta-seco-amyrin | C30H50O

β-seco-amyrin

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID26333108

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,4aR,5S,8aR)-1,1,4a,6-Tétraméthyl-5-{2-[(4aR,8aR)-2,4a,7,7-tétraméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]éthyl}-1,2,3,4,4a,5,8,8a-octahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(2S,4aR,5S,8aR)-1,1,4a,6-Tetramethyl-5-{2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}-1,2,3,4,4a,5,8,8a-octahydro-2-naphthalenol [ACD/IUPAC Name]
(2S,4aR,5S,8aR)-1,1,4a,6-Tetramethyl-5-{2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]ethyl}-1,2,3,4,4a,5,8,8a-octahydro-2-naphthalinol [German] [ACD/IUPAC Name]
2-Naphthalenol, 1,2,3,4,4a,5,8,8a-octahydro-1,1,4a,6-tetramethyl-5-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2,4a,7,7-tetramethyl-1-naphthalenyl]ethyl]-, (2S,4aR,5S,8aR)- [ACD/Index Name]
β-seco-amyrin
&β
&β;-seco-amyrin
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol
8,14-secooleana-7,13-diene-3β-ol
-seco-amyrin

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

CHEBI:63466 [DBID]
  • Miscellaneous

    • Chemical Class:

      A triterpenoid that is (2<stereo>S</stereo>)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4a<stereo>R </stereo>,8a<stereo>R</stereo>)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. ChEBI CHEBI:63466
      A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethy l-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. ChEBI CHEBI:63466
      A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR; ,8aR)-2,4a,7,7-tetramet hyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63466

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

Density: 0.9±0.1 g/cm3
Boiling Point: 495.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 220.3±20.7 °C
Index of Refraction: 1.501
Molar Refractivity: 133.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 11.39
ACD/LogD (pH 5.5): 10.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 454.3±3.0 cm3

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