ChemSpider 2D Image | (2R,3R,4S,5R,8R,9S,10S,11R,12R)-11-{[(2S,3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2
-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one (non-preferred name) | C35H61NO12

(2R,3R,4S,5R,8R,9S,10S,11R,12R)-11-{[(2S,3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2 -yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one (non-preferred name)

  • Molecular FormulaC35H61NO12
  • Average mass687.858 Da
  • Monoisotopic mass687.419373 Da
  • ChemSpider ID10283219
  • defined stereocentres - 17 of 17 defined stereocentres


More details:






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

(2R,3R,4S,5R,8R,9S,10S,11R,12R)-11-{[(2S,3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2 -yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-on (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-11-{[(2S,3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2 -yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one (non-preferred name) [ACD/IUPAC Name]
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-11-{[(2S,3R,4S,6R)-4-Amino-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-5-éthyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2 -yl]oxy}-2,4,8,10,12,14-hexaméthyl-6,15-dioxabicyclo[10.2.1]pentadéc-1(14)-én-7-one (non-preferred name) [French] [ACD/IUPAC Name]
ME4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.0 g/cm3
Boiling Point: 786.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 130.4±0.0 kJ/mol
Flash Point: 429.7±0.0 °C
Index of Refraction: 1.548
Molar Refractivity: 177.2±0.0 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 64.14
Polar Surface Area: 189 Å2
Polarizability: 70.2±0.0 10-24cm3
Surface Tension: 52.2±0.0 dyne/cm
Molar Volume: 558.0±0.0 cm3

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