ChemSpider 2D Image | (2S,3R,4S,6R)-2-{[(3aR,4S,7R,8R,9S,10R,11S,13R,14S,15S,15aR)-8-{[(2R,4S,5R,6R)-5-{[(Benzyloxy)carbonyl]oxy}-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11,14-dihydroxy-3a,7,9,11,13,15- hexamethyl-2,6-dioxododecahydro-4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-10-yl]oxy}-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate | C48H75NO17

(2S,3R,4S,6R)-2-{[(3aR,4S,7R,8R,9S,10R,11S,13R,14S,15S,15aR)-8-{[(2R,4S,5R,6R)-5-{[(Benzyloxy)carbonyl]oxy}-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11,14-dihydroxy-3a,7,9,11,13,15- hexamethyl-2,6-dioxododecahydro-4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-10-yl]oxy}-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate

  • Molecular FormulaC48H75NO17
  • Average mass938.106 Da
  • Monoisotopic mass937.503479 Da
  • ChemSpider ID8571507

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(2S,3R,4S,6R)-2-{[(3aR,4S,7R,8R,9S,10R,11S,13R,14S,15S,15aR)-8-{[(2R,4S,5R,6R)-5-{[(Benzyloxy)carbonyl]oxy}-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11,14-dihydroxy-3a,7,9,11,13,15- hexamethyl-2,6-dioxododecahydro-4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-10-yl]oxy}-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate [ACD/IUPAC Name]
(2S,3R,4S,6R)-2-{[(3aR,4S,7R,8R,9S,10R,11S,13R,14S,15S,15aR)-8-{[(2R,4S,5R,6R)-5-{[(Benzyloxy)carbonyl]oxy}-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11,14-dihydroxy-3a,7,9,11,13,15- hexamethyl-2,6-dioxododecahydro-4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-10-yl]oxy}-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R,4S,6R)-2-{[(3aR,4S,7R,8R,9S,10R,11S,13R,14S,15S,15aR)-8-{[(2R,4S,5R,6R)-5-{[(benzyloxy)carbonyl]oxy}-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-4-éthyl-11,14-dihydroxy-3a,7, 9,11,13,15-hexaméthyl-2,6-dioxododécahydro-4H-[1,3]dioxolo[4,5-c]oxacyclotétradécin-10-yl]oxy}-4-(diméthylamino)-6-méthyltétrahydro-2H-pyran-3-yle [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: 948.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.6±3.0 kJ/mol
Flash Point: 527.3±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 239.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 74.48
ACD/KOC (pH 5.5): 171.70
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 3726.89
ACD/KOC (pH 7.4): 8591.60
Polar Surface Area: 214 Å2
Polarizability: 94.9±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 757.7±5.0 cm3

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