ChemSpider 2D Image | (3S,6S,9S,21aS)-16-Allyl-6-benzyl-3-[(2S)-2-butanyl]-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | C33H47N5O7

(3S,6S,9S,21aS)-16-Allyl-6-benzyl-3-[(2S)-2-butanyl]-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

  • Molecular FormulaC33H47N5O7
  • Average mass625.756 Da
  • Monoisotopic mass625.347534 Da
  • ChemSpider ID9257843

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,6S,9S,21aS)-16-Allyl-6-benzyl-3-[(2S)-2-butanyl]-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-1,4,7,10,14,17(11H,16H)-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,21aS)-16-Allyl-6-benzyl-3-[(2S)-2-butanyl]-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone [ACD/IUPAC Name]
(3S,6S,9S,21aS)-16-Allyl-6-benzyl-3-[(2S)-2-butanyl]-5,8,9-triméthyldodécahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécine-1,4,7,10,14,17(11H,16H)-hexone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, dodecahydro-5,8,9-trimethyl-3-[(1S)-1-methylpropyl]-6-(phenylmethyl)-16-(2-propen-1-yl)-, (3S,6S,9S,21aS)- [ACD/Index 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: 928.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.1±3.0 kJ/mol
Flash Point: 515.2±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 168.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.68
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 50.34
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 50.34
Polar Surface Area: 145 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 511.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement