ChemSpider 2D Image | Pseudoerythromycin A enol ether | C37H65NO12

Pseudoerythromycin A enol ether

  • Molecular FormulaC37H65NO12
  • Average mass715.911 Da
  • Monoisotopic mass715.450684 Da
  • ChemSpider ID8050752

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-on [German] [ACD/IUPAC Name]
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-on (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one [ACD/IUPAC Name]
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétra hydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentaméthyl-4,13-dioxabicyclo[8.2.1]tridéc-1(12)-én-5-one [French] [ACD/IUPAC Name]
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one (non-preferred name) [ACD/IUPAC Name]
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétra hydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentaméthyl-4,13-dioxabicyclo[8.2.1]tridéc-1(12)-én-5-one (non-preferred name) [French] [ACD/IUPAC Name]
105882-69-7 [RN]
Pseudoerythromycin A enol ether
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
(2R,3R,6R,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BX9Y83P7PB [DBID]
UNII:BX9Y83P7PB [DBID]
UNII-BX9Y83P7PB [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: 810.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.2±6.0 kJ/mol
Flash Point: 444.1±34.3 °C
Index of Refraction: 1.542
Molar Refractivity: 186.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.89
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 39.46
ACD/KOC (pH 7.4): 300.39
Polar Surface Area: 166 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 592.8±5.0 cm3

Click to predict properties on the Chemicalize site


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