ChemSpider 2D Image | (3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10 -dioxooxacyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl 3-(propionyloxy)propanoate | C43H75NO16

(3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10 -dioxooxacyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl 3-(propionyloxy)propanoate

  • Molecular FormulaC43H75NO16
  • Average mass862.053 Da
  • Monoisotopic mass861.508606 Da
  • ChemSpider ID23594947

  • defined stereocentres - 15 of 18 defined stereocentres

More details:

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

(3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10 -dioxooxacyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl 3-(propionyloxy)propanoate [ACD/IUPAC Name]
(3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10 -dioxooxacyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl-3-(propionyloxy)propanoat [German] [ACD/IUPAC Name]
3-(Propionyloxy)propanoate de (3R,4S,6R)-4-(diméthylamino)-2-{[(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-éthyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy} -3,5,7,9,11,13-hexaméthyl-2,10-dioxooxacyclotétradécan-6-yl]oxy}-6-méthyltétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
[(3R,4S,6R)-4-(DIMETHYLAMINO)-2-[[(1R,4R,6R,7R,8S,9R,12R,13S,14S)-9-ETHYL-2,7,8-TRIHYDROXY-13-[(4S,5R,6R)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL]OXY-2,4,6,8,12,14-HEXAMETHYL-5,11-DIOXO-10-OXACYCLOTETRADEC-1-YL]OXY]-6-METHYLOXAN-3-YL] 3-PROPANOYLOXYPROP

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

Density: 1.2±0.1 g/cm3
Boiling Point: 847.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.1±6.0 kJ/mol
Flash Point: 466.4±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 219.1±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 16.63
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 101.81
ACD/KOC (pH 7.4): 732.99
Polar Surface Area: 226 Å2
Polarizability: 86.9±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 711.0±5.0 cm3

Click to predict properties on the Chemicalize site


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