ChemSpider 2D Image | (1S,7S,8S,8aR)-8-[(2S)-2-[(2R,4R)-4-Hydroxy-6-oxo(2,4,6-~13~C_3_,3,3,5,5-~2~H_4_)tetrahydro-2H-pyran-2-yl](1-~13~C,2-~2~H_1_)ethyl]-7-(~2~H_3_)methyl(2,4,5,7,8a-~13~C_5_,1-~2~H)-1,2,3,7,8,8a-hexahydro -1-naphthalenyl (2S)-2-methyl(1,3-~13~C_2_,4,4,4-~2~H_3_)butanoate | C1213C11H22D12O5

(1S,7S,8S,8aR)-8-[(2S)-2-[(2R,4R)-4-Hydroxy-6-oxo(2,4,6-13C3,3,3,5,5-2H4)tetrahydro-2H-pyran-2-yl](1-13C,2-2H1)ethyl]-7-(2H3)methyl(2,4,5,7,8a-13C5,1-2H)-1,2,3,7,8,8a-hexahydro -1-naphthalenyl (2S)-2-methyl(1,3-13C2,4,4,4-2H3)butanoate

  • Molecular FormulaC1213C11H22D12O5
  • Average mass413.506 Da
  • Monoisotopic mass413.352844 Da
  • ChemSpider ID8915788

  • defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,7S,8S,8aR)-8-[(2S)-2-[(2R,4R)-4-Hydroxy-6-oxo(2,4,6-13C3,3,3,5,5-2H4)tetrahydro-2H-pyran-2-yl](1-13C,2-2H1)ethyl]-7-(2H3)methyl(2,4,5,7,8a-13C5,1-2H)-1,2,3,7,8,8a-hexahydro -1-naphthalenyl (2S)-2-methyl(1,3-13C2,4,4,4-2H3)butanoate [ACD/IUPAC Name]
(1S,7S,8S,8aR)-8-[(2S)-2-[(2R,4R)-4-Hydroxy-6-oxo(2,4,6-13C3,3,3,5,5-2H4)tetrahydro-2H-pyran-2-yl](1-13C,2-2H1)ethyl]-7-(2H3)methyl(2,4,5,7,8a-13C5,1-2H)-1,2,3,7,8,8a-hexahydro -1-naphthalinyl-(2S)-2-methyl(1,3-13C2,4,4,4-2H3)butanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthyl(1,3-13C2,4,4,4-2H3)butanoate de (1S,7S,8S,8aR)-8-[(2S)-2-[(2R,4R)-4-hydroxy-6-oxo(2,4,6-13C3,3,3,5,5-2H4)tétrahydro-2H-pyran-2-yl](1-13C,2-2H1)éthyl]-7-(2H3)mét hyl(2,4,5,7,8a-13C5,1-2H)-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic-1,3-13C2-4,4,4-d3 acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-(methyl-d3)-8-[(2S)-2-[(2R,4R)-tetrahydro-3,5-d2-4-hydroxy-6-oxo-2H-pyran-2-yl-2,4,6-13C3-3,5-d2]eth yl-1-13C-2-d]-1-naphthalenyl-2,4,5,7,8a-13C5-1-d ester, (2S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.535
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 343.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement