ChemSpider 2D Image | (2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-Ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H -pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one | C36H63NO12

(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-Ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H -pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

  • Molecular FormulaC36H63NO12
  • Average mass701.885 Da
  • Monoisotopic mass701.434998 Da
  • ChemSpider ID10283220

  • 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)-5-Ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H -pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-on [German] [ACD/IUPAC Name]
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-Ethyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H -pyran-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one [ACD/IUPAC Name]
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-Éthyl-3,4-dihydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-méthyl-4-(méthylamino)tétrahydro-2H -pyran-2-yl]oxy}-2,4,8,10,12,14-hexaméthyl-6,15-dioxabicyclo[10.2.1]pentadéc-1(14)-én-7-one [French] [ACD/IUPAC Name]
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ETHYL-3,4-DIHYDROXY-9-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL]OXY}-11-{[(2S,3R,4S,6R)-3-HYDROXY-6-METHYL-4-(METHYLAMINO)OXAN-2-YL]OXY}-2,4,8,10,12,14-HEXAMETHYL-6,15-DIOXABICYCLO[10.2.1]PENTADEC-1(14)-EN-7-ONE
5-Ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-11-(3-hydroxy-6-methyl-4-methylamino-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-6,15-dioxa-bicyclo[10.2.1]pentadec-1(14)-en-7-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 791.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±6.0 kJ/mol
Flash Point: 432.2±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 181.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.98
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 6.39
ACD/KOC (pH 7.4): 46.89
Polar Surface Area: 175 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 578.0±5.0 cm3

Click to predict properties on the Chemicalize site


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