ChemSpider 2D Image | (15R,18R,21S)-11-(1,3-Benzodioxol-5-ylacetyl)-18-isobutyl-15,21-dimethyl-2-phenyltetradecahydro-1H-[1,2,4]triazolo[1,5-d][1,4,7,10,13,16]hexaazacyclononadecine-6,13,16,19(5H,20H)-tetrone | C35H48N8O7

(15R,18R,21S)-11-(1,3-Benzodioxol-5-ylacetyl)-18-isobutyl-15,21-dimethyl-2-phenyltetradecahydro-1H-[1,2,4]triazolo[1,5-d][1,4,7,10,13,16]hexaazacyclononadecine-6,13,16,19(5H,20H)-tetrone

  • Molecular FormulaC35H48N8O7
  • Average mass692.805 Da
  • Monoisotopic mass692.364624 Da
  • ChemSpider ID114546793

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(15R,18R,21S)-11-(1,3-Benzodioxol-5-ylacetyl)-18-isobutyl-15,21-dimethyl-2-phenyltetradecahydro-1H-[1,2,4]triazolo[1,5-d][1,4,7,10,13,16]hexaazacyclononadecin-6,13,16,19(5H,20H)-tetron [German] [ACD/IUPAC Name]
(15R,18R,21S)-11-(1,3-Benzodioxol-5-ylacetyl)-18-isobutyl-15,21-dimethyl-2-phenyltetradecahydro-1H-[1,2,4]triazolo[1,5-d][1,4,7,10,13,16]hexaazacyclononadecine-6,13,16,19(5H,20H)-tetrone [ACD/IUPAC Name]
(15R,18R,21S)-11-[2-(1,3-Benzodioxol-5-yl)acétyl]-18-isobutyl-15,21-diméthyl-2-phényltétradécahydro-1H-[1,2,4]triazolo[1,5-d][1,4,7,10,13,16]hexaazacyclononadécine-6,13,16,19(5H,20H)-tétrone [French] [ACD/IUPAC Name]
1H-[1,2,4]Triazolo[1,5-d][1,4,7,10,13,16]hexaazacyclononadecine-6,13,16,19(5H,20H)-tetrone, 11-[2-(1,3-benzodioxol-5-yl)acetyl]tetradecahydro-15,21-dimethyl-18-(2-methylpropyl)-2-phenyl-, (15R,18R,21S )- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 185.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.09
Polar Surface Area: 182 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 522.2±5.0 cm3

Click to predict properties on the Chemicalize site


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