ChemSpider 2D Image | (4R,5S,6S,7R,9R,10S,16R)-6-{[(2R,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1 0-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate | C41H67NO15

(4R,5S,6S,7R,9R,10S,16R)-6-{[(2R,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1 0-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate

  • Molecular FormulaC41H67NO15
  • Average mass813.968 Da
  • Monoisotopic mass813.451050 Da
  • ChemSpider ID4535007

  • 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,10S,16R)-6-{[(2R,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1 0-hydroxy-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,10S,16R)-6-{[(2R,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1 0-hydroxy-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,10S,16R)-6-{[(2R,3R,4R,5S,6R)-4-(diméthylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-diméthyl-5-(propionyloxy)tétrahydro-2H-pyran-2-yl]oxy}-6-méthyltétrahydro-2H-pyr an-2-yl]oxy}-10-hydroxy-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-4-yle [French] [ACD/IUPAC Name]
midecamycin [INN] [JP15]

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

MLS000069565 [DBID]
SMR000058775 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 874.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.3±6.0 kJ/mol
Flash Point: 482.4±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 208.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 14.41
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 51.06
ACD/KOC (pH 7.4): 491.88
Polar Surface Area: 206 Å2
Polarizability: 82.6±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 667.9±5.0 cm3

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