ChemSpider 2D Image | (7bS,8R,9R,9aS)-9a-Acetoxy-3-[(beta-L-galactopyranosyloxy)methyl]-7b-hydroxy-1,1,6,8-tetramethyl-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl octanoate | C36H56O11

(7bS,8R,9R,9aS)-9a-Acetoxy-3-[(β-L-galactopyranosyloxy)methyl]-7b-hydroxy-1,1,6,8-tetramethyl-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl octanoate

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID8071694

  • defined stereocentres - 9 of 13 defined stereocentres

More details:

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

(7bS,8R,9R,9aS)-9a-Acetoxy-3-[(β-L-galactopyranosyloxy)methyl]-7b-hydroxy-1,1,6,8-tetramethyl-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl octanoate [ACD/IUPAC Name]
(7bS,8R,9R,9aS)-9a-Acetoxy-3-[(β-L-galactopyranosyloxy)methyl]-7b-hydroxy-1,1,6,8-tetramethyl-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (7bS,8R,9R,9aS)-9a-acétoxy-3-[(β-L-galactopyranosyloxy)méthyl]-7b-hydroxy-1,1,6,8-tétraméthyl-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulén-9-yle [French] [ACD/IUPAC Name]
Octanoic acid, (7bS,8R,9R,9aS)-9a-(acetyloxy)-3-[(β-L-galactopyranosyloxy)methyl]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-1,1,6,8-tetramethyl-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.1±6.0 kJ/mol
Flash Point: 221.4±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 172.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3679.76
ACD/KOC (pH 5.5): 12416.75
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3679.74
ACD/KOC (pH 7.4): 12416.66
Polar Surface Area: 172 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 519.6±5.0 cm3

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