ChemSpider 2D Image | Cascaroside A | C27H32O14

Cascaroside A

  • Molecular FormulaC27H32O14
  • Average mass580.535 Da
  • Monoisotopic mass580.179199 Da
  • ChemSpider ID391075

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[(9S)-5-(β-D-glucopyranosyloxy)-4-hydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9S)-5-(β-D-glucopyranosyloxy)-4-hydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(9S)-5-(β-D-glucopyranosyloxy)-4-hydroxy-2-(hydroxyméthyl)-10-oxo-9,10-dihydro-9-anthracényl]-D-glucitol [French] [ACD/IUPAC Name]
53823-08-8 [RN]
Cascaroside A
D-Glucitol, 1,5-anhydro-1-C-[(9S)-5-(β-D-glucopyranosyloxy)-9,10-dihydro-4-hydroxy-2-(hydroxymethyl)-10-oxo-9-anthracenyl]-, (1S)- [ACD/Index Name]
(10S)-1-HYDROXY-3-(HYDROXYMETHYL)-10-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-8-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-9,10-DIHYDROANTHRACEN-9-ONE
(10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
LMPK02000032

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

AI50I7OZY7 [DBID]
C10307 [DBID]
UNII:AI50I7OZY7 [DBID]
UNII-AI50I7OZY7 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 948.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.6±3.0 kJ/mol
Flash Point: 315.2±27.8 °C
Index of Refraction: 1.727
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.98
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.75
Polar Surface Area: 247 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 104.4±3.0 dyne/cm
Molar Volume: 342.6±3.0 cm3

Click to predict properties on the Chemicalize site


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