ChemSpider 2D Image | 3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-beta-D-glucopyranose | C40H52O17

3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-β-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-β-D-glucopyranose

  • Molecular FormulaC40H52O17
  • Average mass804.831 Da
  • Monoisotopic mass804.320435 Da
  • ChemSpider ID4940868
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres


More details:






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

3-O-Acetyl-2-O-(3-O-acetyl-6-deoxy-β-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenyl-2-propenoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2 ''-pyran]-6'-yl]carbonyl}-β-D-glucopyranose [ACD/IUPAC Name]
3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-β-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-β-D-glucopyranose
β-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-β-D-glucopyranosyl)-1-O-[[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-decahydro-5''-methyl-4''-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]dispiro[oxirane-2,3'(2'H)-b enzofuran-2',2''-[2H]pyran]-6'-yl]carbonyl]-6-deoxy-, 3-acetate [ACD/Index Name]
63166-73-4 [RN]
Phylanthoside
Phyllanthoside
β-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-β-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran)-2',2''-(2H)pyran-6'-carboxylate), (2'S-(2'-α(4''R*(E),5''S*),3'-β, 3'a-α,6'-α,7'a-α))-
β-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-β-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'α(4''R*(E),5''S*),3'β,3'aα,6'α,7'aalpha))-
β-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-β-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-[(2'S,3'R,3'aS,4''S,5''R,6'S,7'aR)-decahydro-5''-methyl-4''-[[(2E)-1-oxo-3-phenyl-2-propenyl]oxy]dispiro[oxirane-2,3'(2'H)-benzofuran-2',2''-[2H]pyran]-6'-carboxylate]

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

AIDS023772 [DBID]
AIDS-023772 [DBID]
CCRIS 670 [DBID]
NSC 328426 [DBID]
NSC328426 [DBID]
NSC-328426 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 872.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 260.4±27.8 °C
Index of Refraction: 1.596
Molar Refractivity: 194.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.92
ACD/KOC (pH 5.5): 530.19
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.92
ACD/KOC (pH 7.4): 530.18
Polar Surface Area: 225 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 569.9±5.0 cm3

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