ChemSpider 2D Image | (3S,6S,9S,16S,21S,21aS)-3,9-Dibenzyl-16-isobutyl-6-isopropyl-5,8,21-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | C40H55N5O7

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

  • Molecular FormulaC40H55N5O7
  • Average mass717.894 Da
  • Monoisotopic mass717.410156 Da
  • ChemSpider ID34219442

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,6S,9S,16S,21S,21aS)-3,9-Dibenzyl-16-isobutyl-6-isopropyl-5,8,21-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,16S,21S,21aS)-3,9-Dibenzyl-16-isobutyl-6-isopropyl-5,8,21-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,16S,21S,21aS)-3,9-Dibenzyl-16-isobutyl-6-isopropyl-5,8,21-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-5,8,21-trimethyl-6-(1-methylethyl)-16-(2-methylpropyl)-3,9-bis(phenylmethyl)-, (3S,6S,9S,16S,21S,21 aS)- [ACD/Index Name]
Isaridin 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: 975.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.3±3.0 kJ/mol
Flash Point: 543.7±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 198.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.65
ACD/KOC (pH 5.5): 502.24
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.65
ACD/KOC (pH 7.4): 502.24
Polar Surface Area: 145 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 590.8±5.0 cm3

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