ChemSpider 2D Image | (3S,6S,9S,15R)-15-Benzyl-9-isopropyl-3-methyl-13-[(3-methyl-1,2-oxazol-5-yl)carbonyl]-6-[2-(methylsulfanyl)ethyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C29H40N6O6S

(3S,6S,9S,15R)-15-Benzyl-9-isopropyl-3-methyl-13-[(3-methyl-1,2-oxazol-5-yl)carbonyl]-6-[2-(methylsulfanyl)ethyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

  • Molecular FormulaC29H40N6O6S
  • Average mass600.729 Da
  • Monoisotopic mass600.273010 Da
  • ChemSpider ID71342830

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,9S,15R)-15-Benzyl-9-isopropyl-3-methyl-13-[(3-methyl-1,2-oxazol-5-yl)carbonyl]-6-[2-(methylsulfanyl)ethyl]-1,4,7,10,13-pentaazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,15R)-15-Benzyl-9-isopropyl-3-methyl-13-[(3-methyl-1,2-oxazol-5-yl)carbonyl]-6-[2-(methylsulfanyl)ethyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,9S,15R)-15-Benzyl-9-isopropyl-3-méthyl-13-[(3-méthyl-1,2-oxazol-5-yl)carbonyl]-6-[2-(méthylsulfanyl)éthyl]-1,4,7,10,13-pentaazacyclopentadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclopentadecane-2,5,8,11-tetrone, 3-methyl-9-(1-methylethyl)-13-[(3-methyl-5-isoxazolyl)carbonyl]-6-[2-(methylthio)ethyl]-15-(phenylmethyl)-, (3S,6S,9S,15R)- [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: 977.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.6±3.0 kJ/mol
Flash Point: 544.8±34.3 °C
Index of Refraction: 1.526
Molar Refractivity: 158.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.21
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.16
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.16
Polar Surface Area: 188 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 515.0±3.0 cm3

Click to predict properties on the Chemicalize site


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