ChemSpider 2D Image | 5681 | C42H69NO15

5681

  • Molecular FormulaC42H69NO15
  • Average mass827.995 Da
  • Monoisotopic mass827.466736 Da
  • ChemSpider ID58172771
  • 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)-6-{[(4R,5S,6S,7R,9R,10R,11E,16R)-4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methy ltetrahydro-2H-pyran-3-yl]oxy}-2,4-dimethyl-4-(propionyloxy)tetrahydro-2H-pyran-3-yl butanoate (non-preferred name) [ACD/IUPAC Name]
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,16R)-4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methy ltetrahydro-2H-pyran-3-yl]oxy}-2,4-dimethyl-4-(propionyloxy)tetrahydro-2H-pyran-3-yl-butanoat (non-preferred name) [German] [ACD/IUPAC Name]
5681
74014-51-0 [RN]
Butanoate de (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,16R)-4,10-dihydroxy-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-6-yl]oxy}-4-(diméthylamino)-5-hy droxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-2,4-diméthyl-4-(propionyloxy)tétrahydro-2H-pyran-3-yle (non-preferred name) [French] [ACD/IUPAC Name]
ZPT03UEM0E
ROKITAMYCIN [JP15]
UNII:ZPT03UEM0E

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 879.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.2±6.0 kJ/mol
Flash Point: 485.6±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: 4.33
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 23.16
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 99.01
ACD/KOC (pH 7.4): 790.28
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

Click to predict properties on the Chemicalize site






Advertisement