ChemSpider 2D Image | (2R,3R,6R,8S,9R,10R)-3-[(2R)-2,3-Dihydroxy-2-pentanyl]-9-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethylte trahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one | C39H69NO12

(2R,3R,6R,8S,9R,10R)-3-[(2R)-2,3-Dihydroxy-2-pentanyl]-9-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethylte trahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

  • Molecular FormulaC39H69NO12
  • Average mass743.965 Da
  • Monoisotopic mass743.481995 Da
  • ChemSpider ID8029192

  • defined stereocentres - 14 of 17 defined stereocentres

More details:

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

(2R,3R,6R,8S,9R,10R)-3-[(2R)-2,3-Dihydroxy-2-pentanyl]-9-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethylte trahydro-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,8S,9R,10R)-3-[(2R)-2,3-Dihydroxy-2-pentanyl]-9-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethylte trahydro-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,8S,9R,10R)-3-[(2R)-2,3-Dihydroxy-2-pentanyl]-9-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(méthyl)amino]-6-méthyltétrahydro-2H-pyran-2-yl}oxy)-7-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthylté trahydro-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]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 822.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 451.2±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 195.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 5.06
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 18.33
ACD/KOC (pH 7.4): 88.76
Polar Surface Area: 166 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 625.4±5.0 cm3

Click to predict properties on the Chemicalize site


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