ChemSpider 2D Image | (3S,6R,12R,15S)-3-Amino-12-benzyl-15-isobutyl-6-methyl-17-oxa-5,8,11,14-tetraazaspiro[bicyclo[16.2.2]docosane-9,1'-cyclopropane]-1(20),18,21-triene-4,7,10,13-tetrone | C31H41N5O5

(3S,6R,12R,15S)-3-Amino-12-benzyl-15-isobutyl-6-methyl-17-oxa-5,8,11,14-tetraazaspiro[bicyclo[16.2.2]docosane-9,1'-cyclopropane]-1(20),18,21-triene-4,7,10,13-tetrone

  • Molecular FormulaC31H41N5O5
  • Average mass563.688 Da
  • Monoisotopic mass563.310791 Da
  • ChemSpider ID71277753

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6R,12R,15S)-3-Amino-12-benzyl-15-isobutyl-6-methyl-17-oxa-5,8,11,14-tetraazaspiro[bicyclo[16.2.2]docosane-9,1'-cyclopropane]-1(20),18,21-triene-4,7,10,13-tetrone [ACD/IUPAC Name]
Spiro[cyclopropane-1,10'-[2]oxa[5,8,11,14]tetraazabicyclo[16.2.2]docosa[18,20,21]triene]-6',9',12',15'-tetrone, 16'-amino-13'-methyl-4'-(2-methylpropyl)-7'-(phenylmethyl)-, (4'S,7'R,13'R,16'S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 922.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.2±3.0 kJ/mol
Flash Point: 511.4±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 155.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 13.13
ACD/KOC (pH 7.4): 191.60
Polar Surface Area: 152 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 450.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement