ChemSpider 2D Image | (2S,3R)-3-[(3S,4b'R,7'S,10a'R)-7'-{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl]-1-[(2R)-4-me thyl-5-oxo-2,5-dihydro-2-furanyl]-2-butanyl acetate | C44H68O16

(2S,3R)-3-[(3S,4b'R,7'S,10a'R)-7'-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl]-1-[(2R)-4-me thyl-5-oxo-2,5-dihydro-2-furanyl]-2-butanyl acetate

  • Molecular FormulaC44H68O16
  • Average mass853.001 Da
  • Monoisotopic mass852.450745 Da
  • ChemSpider ID8638687

  • defined stereocentres - 17 of 20 defined stereocentres

More details:

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

(2S,3R)-3-[(3S,4b'R,7'S,10a'R)-7'-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl]-1-[(2R)-4-me thyl-5-oxo-2,5-dihydro-2-furanyl]-2-butanyl acetate [ACD/IUPAC Name]
(2S,3R)-3-[(3S,4b'R,7'S,10a'R)-7'-{[2-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl]-1-[(2R)-4-m ethyl-5-oxo-2,5-dihydro-2-furanyl]-2-butanyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R)-3-[(3S,4b'R,7'S,10a'R)-7'-{[2-O-(6-désoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4b',8',8',10a'-tétraméthyl-5-oxotétradécahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl]- 1-[(2R)-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]-2-butanyle [French] [ACD/IUPAC Name]
Spiro[furan-3(2H),1'(2'H)-phenanthren]-5(4H)-one, 2'-[(1R,2S)-2-(acetyloxy)-3-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-1-methylpropyl]-7'-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosy l]oxy]dodecahydro-4'b,8',8',10'a-tetramethyl-, (3S,4b'R,7'S,10a'R)- [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: 954.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.6±6.0 kJ/mol
Flash Point: 277.8±27.8 °C
Index of Refraction: 1.587
Molar Refractivity: 212.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1232.34
ACD/KOC (pH 5.5): 5674.73
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1232.33
ACD/KOC (pH 7.4): 5674.67
Polar Surface Area: 237 Å2
Polarizability: 84.3±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 632.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement