ChemSpider 2D Image | (7R,10S)-10-Benzyl-14-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-24-isobutyl-7-methyl-1,5,8,11,14,17,23-heptaazatricyclo[17.5.2.0~22,25~]hexacosa-19,21,23,25-tetraene-6,9,12,18-tetrone | C38H49N9O5

(7R,10S)-10-Benzyl-14-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-24-isobutyl-7-methyl-1,5,8,11,14,17,23-heptaazatricyclo[17.5.2.022,25]hexacosa-19,21,23,25-tetraene-6,9,12,18-tetrone

  • Molecular FormulaC38H49N9O5
  • Average mass711.853 Da
  • Monoisotopic mass711.385681 Da
  • ChemSpider ID76831918

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7R,10S)-10-Benzyl-14-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-24-isobutyl-7-methyl-1,5,8,11,14,17,23-heptaazatricyclo[17.5.2.022,25]hexacosa-19,21,23,25-tetraen-6,9,12,18-tetron [German] [ACD/IUPAC Name]
(7R,10S)-10-Benzyl-14-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-24-isobutyl-7-methyl-1,5,8,11,14,17,23-heptaazatricyclo[17.5.2.022,25]hexacosa-19,21,23,25-tetraene-6,9,12,18-tetrone [ACD/IUPAC Name]
(7R,10S)-10-Benzyl-14-[2-(3,5-diméthyl-1H-pyrazol-1-yl)acétyl]-24-isobutyl-7-méthyl-1,5,8,11,14,17,23-heptaazatricyclo[17.5.2.022,25]hexacosa-19,21,23,25-tétraène-6,9,12,18-tétrone [French] [ACD/IUPAC Name]
1,22-Ethanediylidene-5H-imidazo[1,5-q][1,4,7,10,13,17]hexaazacycloheneicosine-9,12,15,21(6H,16H)-tetrone, 17-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-7,8,10,11,13,14,17,18,19,20-decahydro-10-methyl-3- (2-methylpropyl)-13-(phenylmethyl)-, (10R,13S)- [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: 1086.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.9±3.0 kJ/mol
Flash Point: 611.1±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 198.5±0.5 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.38
ACD/KOC (pH 5.5): 164.61
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.06
ACD/KOC (pH 7.4): 194.13
Polar Surface Area: 172 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 542.7±7.0 cm3

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