ChemSpider 2D Image | (1S,4S,7S,10R,16R,20S)-4-Benzyl-20-hydroxy-10-isobutyl-14-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8-dimethyl-17-oxa-2,5,8,11,14-pentaazabicyclo[14.3.1]icosane-3,6,9,12-tetrone | C35H50N6O7S

(1S,4S,7S,10R,16R,20S)-4-Benzyl-20-hydroxy-10-isobutyl-14-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8-dimethyl-17-oxa-2,5,8,11,14-pentaazabicyclo[14.3.1]icosane-3,6,9,12-tetrone

  • Molecular FormulaC35H50N6O7S
  • Average mass698.872 Da
  • Monoisotopic mass698.346191 Da
  • ChemSpider ID71348334

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,4S,7S,10R,16R,20S)-4-Benzyl-20-hydroxy-10-isobutyl-14-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8-dimethyl-17-oxa-2,5,8,11,14-pentaazabicyclo[14.3.1]icosan-3,6,9,12-tetron [German] [ACD/IUPAC Name]
(1S,4S,7S,10R,16R,20S)-4-Benzyl-20-hydroxy-10-isobutyl-14-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8-dimethyl-17-oxa-2,5,8,11,14-pentaazabicyclo[14.3.1]icosane-3,6,9,12-tetrone [ACD/IUPAC Name]
(1S,4S,7S,10R,16R,20S)-4-Benzyl-20-hydroxy-10-isobutyl-14-[(2-isopropyl-4-méthyl-1,3-thiazol-5-yl)carbonyl]-7,8-diméthyl-17-oxa-2,5,8,11,14-pentaazabicyclo[14.3.1]icosane-3,6,9,12-tétrone [French] [ACD/IUPAC Name]
17-Oxa-2,5,8,11,14-pentaazabicyclo[14.3.1]eicosane-3,6,9,12-tetrone, 20-hydroxy-7,8-dimethyl-14-[[4-methyl-2-(1-methylethyl)-5-thiazolyl]carbonyl]-10-(2-methylpropyl)-4-(phenylmethyl)-, (1S,4S,7S,10R, 16R,20S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 994.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.0±3.0 kJ/mol
Flash Point: 555.4±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 185.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.82
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.84
Polar Surface Area: 199 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 595.4±3.0 cm3

Click to predict properties on the Chemicalize site


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