ChemSpider 2D Image | (1S,2R,3R,6R,7S,8S,9R,10R,12R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1-hydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy- 4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (non-preferred name) | C37H67NO13

(1S,2R,3R,6R,7S,8S,9R,10R,12R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1-hydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy- 4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (non-preferred name)

  • Molecular FormulaC37H67NO13
  • Average mass733.927 Da
  • Monoisotopic mass733.461243 Da
  • ChemSpider ID52324350

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(1S,2R,3R,6R,7S,8S,9R,10R,12R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1-hydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy- 4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-on (non-preferred name) [German] [ACD/IUPAC Name]
(1S,2R,3R,6R,7S,8S,9R,10R,12R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1-hydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy- 4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (non-preferred name) [ACD/IUPAC Name]
(1S,2R,3R,6R,7S,8S,9R,10R,12R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-9-{[(2S,3R,4S,6R)-4-(diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-1-hydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy- 4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentaméthyl-4,13-dioxabicyclo[8.2.1]tridécan-5-one (non-preferred name) [French] [ACD/IUPAC Name]
(1R,2R,3S,4S,5R,8R,9R,10S,11R)-8-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,3,5,9,11-pentamethyl-7,13-dioxabicyclo[8.2.1]tridecan-6-one
105900-46-7 [RN]
2-Yl]oxy-1,3,5,9,11-pentamethyl-7,13-dioxabicyclo[8.2.1]tridecan-6-one
missing
Pseudoerythromycin A Hemiketal

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

Density: 1.2±0.1 g/cm3
Boiling Point: 826.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.6±6.0 kJ/mol
Flash Point: 453.4±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 188.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.29
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 51.77
Polar Surface Area: 186 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 598.0±5.0 cm3

Click to predict properties on the Chemicalize site


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