ChemSpider 2D Image | (3R,4S,5S,6R,9R,11S,12R,13S,14S)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahyd
ro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione | C37H67NO13

(3R,4S,5S,6R,9R,11S,12R,13S,14S)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahyd ro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione

  • Molecular FormulaC37H67NO13
  • Average mass733.927 Da
  • Monoisotopic mass733.461243 Da
  • ChemSpider ID428488
  • defined stereocentres - 16 of 18 defined stereocentres


More details:






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

(3R,4S,5S,6R,9R,11S,12R,13S,14S)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahyd ro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2,10-dion [German] [ACD/IUPAC Name]
(3R,4S,5S,6R,9R,11S,12R,13S,14S)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahyd ro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione [ACD/IUPAC Name]
(3R,4S,5S,6R,9R,11S,12R,13S,14S)-6-{[(2S,3R,4S,6R)-4-(Diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-14-éthyl-7,12,13-trihydroxy-4-{[(4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahyd ro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexaméthyloxacyclotétradécane-2,10-dione [French] [ACD/IUPAC Name]
11-[(2S,4S,3R,6R)-4-(Dimethylamino)-3-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)oxy]-9-((2S,5S,6S,4R)-5-hydroxy-4-methoxy-4,6-dimethyl(2H-3,4,5,6-tetrahydropyran-2-yl)oxy)(4S,9S,2R,3R,5R,8R,10R,11R,12R,14R)-5-ethyl-3,4,12-trihydroxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione

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

AIDS111913 [DBID]
AIDS-111913 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 818.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.4±6.0 kJ/mol
Flash Point: 448.8±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 189.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.83
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 7.51
ACD/KOC (pH 7.4): 90.40
Polar Surface Area: 194 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 607.2±5.0 cm3

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