ChemSpider 2D Image | (10S)-10-{[(9S)-3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydro-9-anthracenyl]peroxy}-3-{[4-O-(alpha-L-galactopyranosyl)-alpha-L-galactopyranosyl]oxy}-8-hydroxy-1,7,10-trimethyl-9-oxo-9,10 -dihydro-2-anthracenecarboxylic acid | C48H50O22

(10S)-10-{[(9S)-3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydro-9-anthracenyl]peroxy}-3-{[4-O-(α-L-galactopyranosyl)-α-L-galactopyranosyl]oxy}-8-hydroxy-1,7,10-trimethyl-9-oxo-9,10 -dihydro-2-anthracenecarboxylic acid

  • Molecular FormulaC48H50O22
  • Average mass978.897 Da
  • Monoisotopic mass978.279358 Da
  • ChemSpider ID9018897

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(10S)-10-{[(9S)-3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydro-9-anthracenyl]peroxy}-3-{[4-O-(α-L-galactopyranosyl)-α-L-galactopyranosyl]oxy}-8-hydroxy-1,7,10-trimethyl-9-oxo-9,10 -dihydro-2-anthracencarbonsäure [German] [ACD/IUPAC Name]
(10S)-10-{[(9S)-3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydro-9-anthracenyl]peroxy}-3-{[4-O-(α-L-galactopyranosyl)-α-L-galactopyranosyl]oxy}-8-hydroxy-1,7,10-trimethyl-9-oxo-9,10 -dihydro-2-anthracenecarboxylic acid [ACD/IUPAC Name]
2-Anthracenecarboxylic acid, 10-[[(9S)-3-carboxy-9,10-dihydro-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9-anthracenyl]dioxy]-3-[(4-O-α-L-galactopyranosyl-α-L-galactopyranosyl)oxy]-9,10-dihydro-8-hy droxy-1,7,10-trimethyl-9-oxo-, (10S)- [ACD/Index Name]
Acide (10S)-10-{[(9S)-3-carboxy-2,5-dihydroxy-4,6,9-triméthyl-10-oxo-9,10-dihydro-9-anthracényl]peroxy}-3-{[4-O-(α-L-galactopyranosyl)-α-L-galactopyranosyl]oxy}-8-hydroxy-1,7,10-triméthyl-9-ox o-9,10-dihydro-2-anthracènecarboxylique [French] [ACD/IUPAC Name]
ADXANTHROMYCIN B

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1216.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 189.4±3.0 kJ/mol
Flash Point: 356.3±27.8 °C
Index of Refraction: 1.756
Molar Refractivity: 232.9±0.4 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 366 Å2
Polarizability: 92.3±0.5 10-24cm3
Surface Tension: 115.4±5.0 dyne/cm
Molar Volume: 568.4±5.0 cm3

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