ChemSpider 2D Image | (2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-9-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahy dro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one | C36H65NO12

(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-9-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahy dro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

  • Molecular FormulaC36H65NO12
  • Average mass703.901 Da
  • Monoisotopic mass703.450684 Da
  • ChemSpider ID17594041

  • defined stereocentres - 17 of 19 defined stereocentres

More details:

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

(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-9-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahy dro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-on [German] [ACD/IUPAC Name]
(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-9-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahy dro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one [ACD/IUPAC Name]
(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-Dihydroxy-2-pentanyl]-7-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-9-{[(2S,3R,4S,6R)-3-hydroxy-6-méthyl-4-(méthylamino)tétrahy dro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentaméthyl-4,13-dioxabicyclo[8.2.1]tridécan-5-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: 803.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.1±6.0 kJ/mol
Flash Point: 440.0±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 182.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 12.70
Polar Surface Area: 175 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 586.2±5.0 cm3

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