ChemSpider 2D Image | (1S,2R,3R,4S,5S,8R,9R,10S,11R,12S,14S)-11-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetr ahydro-2H-pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one | C37H67NO12

(1S,2R,3R,4S,5S,8R,9R,10S,11R,12S,14S)-11-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetr ahydro-2H-pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one

  • Molecular FormulaC37H67NO12
  • Average mass717.927 Da
  • Monoisotopic mass717.466309 Da
  • ChemSpider ID8592850

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(1S,2R,3R,4S,5S,8R,9R,10S,11R,12S,14S)-11-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetr ahydro-2H-pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-on [German] [ACD/IUPAC Name]
(1S,2R,3R,4S,5S,8R,9R,10S,11R,12S,14S)-11-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetr ahydro-2H-pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one [ACD/IUPAC Name]
(1S,2R,3R,4S,5S,8R,9R,10S,11R,12S,14S)-11-{[(2S,3R,4S,6R)-4-(Diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-5-éthyl-3,4-dihydroxy-9-{[(2R,4S,5R,6R)-5-hydroxy-4-méthoxy-4,6-diméthyltétr ahydro-2H-pyran-2-yl]oxy}-2,4,8,10,12,14-hexaméthyl-6,15-dioxabicyclo[10.2.1]pentadécan-7-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 785.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.2±6.0 kJ/mol
Flash Point: 428.6±32.9 °C
Index of Refraction: 1.535
Molar Refractivity: 187.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.56
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 36.56
ACD/KOC (pH 7.4): 283.61
Polar Surface Area: 166 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 601.0±5.0 cm3

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