ChemSpider 2D Image | 1-O-{[(4aS,6bR,10S,12aR,14bS)-10-{[6-Deoxy-4-O-(beta-D-glucopyranosyl)-beta-D-galactopyranosyl]oxy}-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-pice nyl]carbonyl}-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose | C53H86O22

1-O-{[(4aS,6bR,10S,12aR,14bS)-10-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-pice nyl]carbonyl}-6-O-β-D-glucopyranosyl-β-D-glucopyranose

  • Molecular FormulaC53H86O22
  • Average mass1075.237 Da
  • Monoisotopic mass1074.561035 Da
  • ChemSpider ID90615835

  • defined stereocentres - 25 of 27 defined stereocentres

More details:

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

1-O-{[(4aS,6bR,10S,12aR,14bS)-10-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-pice nyl]carbonyl}-6-O-β-D-glucopyranosyl-β-D-glucopyranose [ACD/IUPAC Name]
1-O-{[(4aS,6bR,10S,12aR,14bS)-10-{[6-Desoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-pic enyl]carbonyl}-6-O-β-D-glucopyranosyl-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-{[(4aS,6bR,10S,12aR,14bS)-10-{[6-Désoxy-4-O-(β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy}-2,2,6b,9,9,12a-hexaméthyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadécahydro-4a(2H)-pic ényl]carbonyl}-6-O-β-D-glucopyranosyl-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[[(4aS,6bR,10S,12aR,14bS)-10-[(6-deoxy-4-O-β-D-glucopyranosyl-β-D-galactopyranosyl)oxy]-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-2,2,6b,9,9,12a-he xamethyl-4a(2H)-picenyl]carbonyl]-6-O-β-D-glucopyranosyl- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
218615-42-0 [RN]
Rubenorside B

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 262.1±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.04
ACD/KOC (pH 5.5): 555.93
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.04
ACD/KOC (pH 7.4): 555.92
Polar Surface Area: 354 Å2
Polarizability: 103.9±0.5 10-24cm3
Surface Tension: 78.9±5.0 dyne/cm
Molar Volume: 734.8±5.0 cm3

Click to predict properties on the Chemicalize site


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