ChemSpider 2D Image | T 987B | C40H55N5O7

T 987B

  • Molecular FormulaC40H55N5O7
  • Average mass717.894 Da
  • Monoisotopic mass717.410156 Da
  • ChemSpider ID9051565

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,17S,22aS)-3,9-Dibenzyl-17-isobutyl-6-isopropyl-5,8-dimethyltetradecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacycloicosin-1,4,7,10,15,18(17H)-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,17S,22aS)-3,9-Dibenzyl-17-isobutyl-6-isopropyl-5,8-dimethyltetradecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacycloicosine-1,4,7,10,15,18(17H)-hexone [ACD/IUPAC Name]
(3S,6S,9S,17S,22aS)-3,9-Dibenzyl-17-isobutyl-6-isopropyl-5,8-diméthyltétradécahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacycloicosine-1,4,7,10,15,18(17H)-hexone [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacycloeicosine-1,4,7,10,15,18(17H)-hexone, tetradecahydro-5,8-dimethyl-6-(1-methylethyl)-17-(2-methylpropyl)-3,9-bis(phenylmethyl)-, (3S,6S,9S,17S,22aS)- [ACD/Index Name]
T 987B
T987 B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 981.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.3±3.0 kJ/mol
Flash Point: 547.6±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 198.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.43
ACD/KOC (pH 5.5): 438.32
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.43
ACD/KOC (pH 7.4): 438.32
Polar Surface Area: 145 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 590.2±5.0 cm3

Click to predict properties on the Chemicalize site


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