ChemSpider 2D Image | (2R,3R,6R,7S,8S,9R,10R)-3-[(2R)-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-dimethyltetrahyd ro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one | C37H67NO12

(2R,3R,6R,7S,8S,9R,10R)-3-[(2R)-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-dimethyltetrahyd ro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

  • Molecular FormulaC37H67NO12
  • Average mass717.927 Da
  • Monoisotopic mass717.466309 Da
  • ChemSpider ID9782050

  • defined stereocentres - 15 of 19 defined stereocentres

More details:

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

(2R,3R,6R,7S,8S,9R,10R)-3-[(2R)-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-dimethyltetrahyd ro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-on [German] [ACD/IUPAC Name]
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R)-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-dimethyltetrahyd ro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one [ACD/IUPAC Name]
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R)-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-diméthyltétrahyd ro-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: 804.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.2±6.0 kJ/mol
Flash Point: 440.2±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 187.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.22
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 17.04
ACD/KOC (pH 7.4): 164.21
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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