ChemSpider 2D Image | (3S,6S,9R)-6-Benzyl-3-[(1R)-1-hydroxyethyl]-9-isopropyl-13-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C29H40N6O6S

(3S,6S,9R)-6-Benzyl-3-[(1R)-1-hydroxyethyl]-9-isopropyl-13-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

  • Molecular FormulaC29H40N6O6S
  • Average mass600.729 Da
  • Monoisotopic mass600.273010 Da
  • ChemSpider ID62734362

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,9R)-6-Benzyl-3-[(1R)-1-hydroxyethyl]-9-isopropyl-13-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,9R)-6-Benzyl-3-[(1R)-1-hydroxyethyl]-9-isopropyl-13-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,9R)-6-Benzyl-3-[(1R)-1-hydroxyéthyl]-9-isopropyl-13-[3-(4-méthyl-1,3-thiazol-5-yl)propanoyl]-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-[(1R)-1-hydroxyethyl]-9-(1-methylethyl)-13-[3-(4-methyl-5-thiazolyl)-1-oxopropyl]-6-(phenylmethyl)-, (3S,6S,9R)- [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: 1004.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.6±3.0 kJ/mol
Flash Point: 561.4±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 157.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.92
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 53.97
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 54.35
Polar Surface Area: 198 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 498.2±3.0 cm3

Click to predict properties on the Chemicalize site


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