ChemSpider 2D Image | (3R,4R,7R,8S,16aR,16bR)-8-Ethyl-3,4,8-trihydroxy-3-isopropyl-7-methyl-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione | C21H31NO9

(3R,4R,7R,8S,16aR,16bR)-8-Ethyl-3,4,8-trihydroxy-3-isopropyl-7-methyl-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione

  • Molecular FormulaC21H31NO9
  • Average mass441.472 Da
  • Monoisotopic mass441.199890 Da
  • ChemSpider ID113590158

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,4R,7R,8S,16aR,16bR)-8-Ethyl-3,4,8-trihydroxy-3-isopropyl-7-methyl-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizin-2,5,9(8H)-trion [German] [ACD/IUPAC Name]
(3R,4R,7R,8S,16aR,16bR)-8-Ethyl-3,4,8-trihydroxy-3-isopropyl-7-methyl-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione [ACD/IUPAC Name]
(3R,4R,7R,8S,16aR,16bR)-8-Éthyl-3,4,8-trihydroxy-3-isopropyl-7-méthyl-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotétradécino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione [French] [ACD/IUPAC Name]
7H-[1,5,10]Trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione, 8-ethyl-3,4,11,13,15,16,16a,16b-octahydro-3,4,8-trihydroxy-7-methyl-3-(1-methylethyl)-, (3R,4R,7R,8S,16aR,16bR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 106.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.69
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.52
Polar Surface Area: 143 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 321.6±5.0 cm3

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