ChemSpider 2D Image | (3S,6S,9S,15R)-15-Benzyl-9-isopropyl-3-methyl-6-[2-(methylsulfanyl)ethyl]-13-[4-oxo-4-(2,4,5-trimethoxyphenyl)butanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C37H51N5O9S

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

  • Molecular FormulaC37H51N5O9S
  • Average mass741.894 Da
  • Monoisotopic mass741.340759 Da
  • ChemSpider ID71343237

  • 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-6-[2-(methylsulfanyl)ethyl]-13-[4-oxo-4-(2,4,5-trimethoxyphenyl)butanoyl]-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-6-[2-(methylsulfanyl)ethyl]-13-[4-oxo-4-(2,4,5-trimethoxyphenyl)butanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,9S,15R)-15-Benzyl-9-isopropyl-3-méthyl-6-[2-(méthylsulfanyl)éthyl]-13-[4-oxo-4-(2,4,5-triméthoxyphényl)butanoyl]-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, 13-[1,4-dioxo-4-(2,4,5-trimethoxyphenyl)butyl]-3-methyl-9-(1-methylethyl)-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: 1056.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.1±3.0 kJ/mol
Flash Point: 593.0±34.3 °C
Index of Refraction: 1.526
Molar Refractivity: 196.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.22
ACD/KOC (pH 5.5): 183.56
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.22
ACD/KOC (pH 7.4): 183.56
Polar Surface Area: 207 Å2
Polarizability: 78.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 641.4±3.0 cm3

Click to predict properties on the Chemicalize site


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