ChemSpider 2D Image | (4R,5S,6S,7R,9R,10R,11E,13Z,16R)-10-Acetoxy-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4-acetoxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2 H-pyran-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate | C45H71NO17

(4R,5S,6S,7R,9R,10R,11E,13Z,16R)-10-Acetoxy-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4-acetoxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2 H-pyran-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate

  • Molecular FormulaC45H71NO17
  • Average mass898.042 Da
  • Monoisotopic mass897.472229 Da
  • ChemSpider ID30988578

  • 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

(4R,5S,6S,7R,9R,10R,11E,13Z,16R)-10-Acetoxy-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4-acetoxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2 H-pyran-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate [ACD/IUPAC Name]
(4R,5S,6S,7R,9R,10R,11E,13Z,16R)-10-Acetoxy-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4-acetoxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2 H-pyran-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl-propanoat [German] [ACD/IUPAC Name]
Propanoate de (4R,5S,6S,7R,9R,10R,11E,13Z,16R)-10-acétoxy-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4-acétoxy-4,6-diméthyl-5-(propionyloxy)tétrahydro-2H-pyran-2-yl]oxy}-4-(diméthylamino)-3-hydroxy-6-méth yltétrahydro-2H-pyran-2-yl]oxy}-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-4-yle [French] [ACD/IUPAC Name]
Midecamycin acetate [JP15]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 878.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.1±6.0 kJ/mol
Flash Point: 485.2±34.3 °C
Index of Refraction: 1.525
Molar Refractivity: 227.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 28.05
ACD/KOC (pH 5.5): 117.49
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 957.00
ACD/KOC (pH 7.4): 4008.57
Polar Surface Area: 218 Å2
Polarizability: 90.2±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 742.6±5.0 cm3

Click to predict properties on the Chemicalize site


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