ChemSpider 2D Image | (7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-(1-pyrrolidinylsulfonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone | C35H50N6O7S

(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-(1-pyrrolidinylsulfonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

  • Molecular FormulaC35H50N6O7S
  • Average mass698.872 Da
  • Monoisotopic mass698.346191 Da
  • ChemSpider ID71345105

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-(1-pyrrolidinylsulfonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-trien-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-(1-pyrrolidinylsulfonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone [ACD/IUPAC Name]
(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-méthoxybenzyl)-10-méthyl-17-(1-pyrrolidinylsulfonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triène-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
3,6,9,12,17-Pentaazabicyclo[17.2.2]tricosa-19,21,22-triene-2,5,8,11-tetrone, 7-[(4-methoxyphenyl)methyl]-10-methyl-4-[(1S)-1-methylpropyl]-17-(1-pyrrolidinylsulfonyl)-, (7S,10R)- [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: 1008.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.4±3.0 kJ/mol
Flash Point: 563.4±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 187.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 76.50
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.01
ACD/KOC (pH 7.4): 76.49
Polar Surface Area: 175 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 541.1±5.0 cm3

Click to predict properties on the Chemicalize site


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