ChemSpider 2D Image | (2S,3S,4S,5R,6S)-6-{[(2S,4S,6R)-6-{[(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl]oxy}-4-(butylamino)-3-ethoxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3,4, 5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid | C39H49NO17

(2S,3S,4S,5R,6S)-6-{[(2S,4S,6R)-6-{[(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl]oxy}-4-(butylamino)-3-ethoxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3,4, 5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

  • Molecular FormulaC39H49NO17
  • Average mass803.803 Da
  • Monoisotopic mass803.300049 Da
  • ChemSpider ID8615794

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2S,3S,4S,5R,6S)-6-{[(2S,4S,6R)-6-{[(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl]oxy}-4-(butylamino)-3-ethoxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3,4, 5-trihydroxytetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-6-{[(2S,4S,6R)-6-{[(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl]oxy}-4-(butylamino)-3-ethoxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3,4, 5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (2S,3S,4S,5R,6S)-6-{[(2S,4S,6R)-6-{[(1S,3S)-3-acétyl-3,5,12-trihydroxy-10-méthoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényl]oxy}-4-(butylamino)-3-éthoxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy }-3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 971.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.3±3.0 kJ/mol
Flash Point: 541.4±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 193.4±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 277 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 84.5±5.0 dyne/cm
Molar Volume: 525.5±5.0 cm3

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