ChemSpider 2D Image | (3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-3,5-Dihydroxy-6-({[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) tetrahydro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]meth | C66H104O34

(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-3,5-Dihydroxy-6-({[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) tetrahydro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]meth

  • Molecular FormulaC66H104O34
  • Average mass1441.512 Da
  • Monoisotopic mass1440.640869 Da
  • ChemSpider ID28532969

  • defined stereocentres - 35 of 35 defined stereocentres

More details:

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

(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-3,5-Dihydroxy-6-({[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) tetrahydro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]meth [ACD/IUPAC Name]
(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-3,5-Dihydroxy-6-({[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) tetrahydro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]meth [German] [ACD/IUPAC Name]
Acide (3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-({[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexaméthyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxym éthyl)tétrahydro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picényl]carbonyl}oxy)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahyd ro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-y [French] [ACD/IUPAC Name]
23-O-β-D-glucopyranosyl-3β-hydroxyolean-12-en-23α,28β-dioic acid 28-O-[β-D-glucopyranosyl(1->;3)]{[β-D-glucopyranosyl(1->2)][β-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-β-D-glucopyranoside
dianversicoside C
  • Miscellaneous

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 335.1±0.4 cm3
#H bond acceptors: 34
#H bond donors: 19
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 554 Å2
Polarizability: 132.9±0.5 10-24cm3
Surface Tension: 93.2±5.0 dyne/cm
Molar Volume: 916.1±5.0 cm3

Click to predict properties on the Chemicalize site


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