ChemSpider 2D Image | (16S,19R,22S)-19-Benzyl-22-isopropyl-2,16-dimethyl-10-[(2-methyl-1H-indol-3-yl)acetyl]-8,9,10,11,12,13,15,16,18,19,21,22-dodecahydro[1,2,4]triazolo[1,5-g][1,4,7,10,13,16]hexaazacycloicosine-6,14,17,20 (5H,7H)-tetrone | C38H49N9O5

(16S,19R,22S)-19-Benzyl-22-isopropyl-2,16-dimethyl-10-[(2-methyl-1H-indol-3-yl)acetyl]-8,9,10,11,12,13,15,16,18,19,21,22-dodecahydro[1,2,4]triazolo[1,5-g][1,4,7,10,13,16]hexaazacycloicosine-6,14,17,20 (5H,7H)-tetrone

  • Molecular FormulaC38H49N9O5
  • Average mass711.853 Da
  • Monoisotopic mass711.385681 Da
  • ChemSpider ID71270693

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(16S,19R,22S)-19-Benzyl-22-isopropyl-2,16-dimethyl-10-[(2-methyl-1H-indol-3-yl)acetyl]-8,9,10,11,12,13,15,16,18,19,21,22-dodecahydro[1,2,4]triazolo[1,5-g][1,4,7,10,13,16]hexaazacycloicosin-6,14,17,20( 5H,7H)-tetron [German] [ACD/IUPAC Name]
(16S,19R,22S)-19-Benzyl-22-isopropyl-2,16-dimethyl-10-[(2-methyl-1H-indol-3-yl)acetyl]-8,9,10,11,12,13,15,16,18,19,21,22-dodecahydro[1,2,4]triazolo[1,5-g][1,4,7,10,13,16]hexaazacycloicosine-6,14,17,20 (5H,7H)-tetrone [ACD/IUPAC Name]
(16S,19R,22S)-19-Benzyl-22-isopropyl-2,16-diméthyl-10-[2-(2-méthyl-1H-indol-3-yl)acétyl]-8,9,10,11,12,13,15,16,18,19,21,22-dodécahydro[1,2,4]triazolo[1,5-g][1,4,7,10,13,16]hexaazacycloicosine-6,14,17, 20(5H,7H)-tétrone [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-g][1,4,7,10,13,16]hexaazacycloeicosine-6,14,17,20(5H,7H)-tetrone, 8,9,10,11,12,13,15,16,18,19,21,22-dodecahydro-2,16-dimethyl-22-(1-methylethyl)-10-[2-(2-methyl-1H-indol-3-yl)acety l]-19-(phenylmethyl)-, (16S,19R,22S)- [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: 1.658
Molar Refractivity: 197.6±0.5 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.45
ACD/KOC (pH 5.5): 132.10
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.46
ACD/KOC (pH 7.4): 132.20
Polar Surface Area: 183 Å2
Polarizability: 78.3±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 536.6±7.0 cm3

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