ChemSpider 2D Image | (3beta,8xi,9xi,16beta)-16-Acetoxy-3-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide | C32H48O9

(3β,8ξ,9ξ,16β)-16-Acetoxy-3-[(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide

  • Molecular FormulaC32H48O9
  • Average mass576.718 Da
  • Monoisotopic mass576.329834 Da
  • ChemSpider ID9662

  • defined stereocentres - 10 of 13 defined stereocentres

More details:

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

(3β,8ξ,9ξ,16β)-16-(acetyloxy)-3-[(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
(3β,8ξ,9ξ,16β)-16-Acetoxy-3-[(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,8ξ,9ξ,16β)-16-Acetoxy-3-[(2,6-didesoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,8ξ,9ξ,16β)-16-Acétoxy-3-[(2,6-didésoxy-3-O-méthyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 16-(acetyloxy)-3-[(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-14-hydroxy-, (3β,8ξ,9ξ,16β)- [ACD/Index Name]
(2S,5S,11S,13S,14R,15R)-11-hydroxy-5-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate
Acetic acid (3S,10S,13R,14S,16S,17R)-14-hydroxy-3-((2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydro-pyran-2-yloxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester

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

HSDB 3518 [DBID]
NSC 692219 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.2±6.0 kJ/mol
Flash Point: 217.2±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.48
ACD/KOC (pH 5.5): 483.38
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.48
ACD/KOC (pH 7.4): 483.38
Polar Surface Area: 121 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 457.2±5.0 cm3

Click to predict properties on the Chemicalize site


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