ChemSpider 2D Image | Emdecassol | C48H78O16

Emdecassol

  • Molecular FormulaC48H78O16
  • Average mass911.123 Da
  • Monoisotopic mass910.528992 Da
  • ChemSpider ID16735678

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

(1S,2R,4aS,6aS,6bR,8aS,12aS,12bR,14bS)-1,2,6a,6b,9,9,12a-Heptaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picènecarboxylate de (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxyméthyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}méthyl)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yle
(2a,3b,4a)-2,3,23-Trihydroxyurs-12-en-28-oic Acid O-6-Deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®6)-O-b-D-glucopyranosyl Ester
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl (1S,2R,4aS,6aS,6bR,8aS,12aS,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylate
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl-(1S,2R,4aS,6aS,6bR,8aS,12aS,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencarboxylat
16830-15-2 [RN]
4-17-00-03627 [Beilstein]
6-Deoxy-α-L-mannopyranosyl-(1->4)-β-D-glucopyranosyl-(1->6)-1-O-(28-oxours-12-en-28-yl)-β-D-glucopyranose [ACD/IUPAC Name]
6-Desoxy-α-L-mannopyranosyl-(1->4)-β-D-glucopyranosyl-(1->6)-1-O-(28-oxours-12-en-28-yl)-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-Désoxy-α-L-mannopyranosyl-(1->4)-β-D-glucopyranosyl-(1->6)-1-O-(28-oxours-12-én-28-yl)-β-D-glucopyranose
6-Désoxy-α-L-mannopyranosyl-(1->4)-β-D-glucopyranosyl-(1->6)-1-O-(28-oxours-12-én-28-yl)-β-D-glucopyranose [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ba 2742 [DBID]
BRN 0078195 [DBID]
NSC 166062 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 949.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.7±6.0 kJ/mol
Flash Point: 268.4±27.8 °C
Index of Refraction: 1.606
Molar Refractivity: 231.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38912.30
ACD/KOC (pH 5.5): 67125.88
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38912.00
ACD/KOC (pH 7.4): 67125.37
Polar Surface Area: 255 Å2
Polarizability: 91.8±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 671.7±5.0 cm3

Click to predict properties on the Chemicalize site


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