ChemSpider 2D Image | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(Dimethylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propionyloxy)oxacyclohexadeca-11,13-dien- 6-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl butanoate (non-preferred name) | C42H69NO15

(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(Dimethylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propionyloxy)oxacyclohexadeca-11,13-dien- 6-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl butanoate (non-preferred name)

  • Molecular FormulaC42H69NO15
  • Average mass827.995 Da
  • Monoisotopic mass827.466736 Da
  • ChemSpider ID34988984

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(Dimethylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propionyloxy)oxacyclohexadeca-11,13-dien- 6-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl butanoate (non-preferred name) [ACD/IUPAC Name]
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(Dimethylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propionyloxy)oxacyclohexadeca-11,13-dien- 6-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl-butanoat (non-preferred name) [German] [ACD/IUPAC Name]
Butanoate de (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(diméthylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)-4-(propionyloxy)oxacyclohexadéc a-11,13-dién-6-yl]oxy}-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-diméthyltétrahydro-2H-pyran-3-yle (non-preferred name) [French] [ACD/IUPAC Name]
35457-81-9 [RN]
MIDECAMYCIN A2
UNII-9Y344G8TPO

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

Density: 1.2±0.1 g/cm3
Boiling Point: 881.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.5±6.0 kJ/mol
Flash Point: 486.7±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 213.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 21.26
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 87.86
ACD/KOC (pH 7.4): 725.51
Polar Surface Area: 206 Å2
Polarizability: 84.4±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 683.9±5.0 cm3

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