ChemSpider 2D Image | (3S,6S,9R)-6-Benzyl-3-[(1R)-1-hydroxyethyl]-9-isopropyl-13-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C31H43N7O6

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

  • Molecular FormulaC31H43N7O6
  • Average mass609.716 Da
  • Monoisotopic mass609.327454 Da
  • ChemSpider ID62731958

  • 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-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-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-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-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-[(2-méthyl-4,5,6,7-tétrahydro-2H-indazol-3-yl)carbonyl]-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)-6-(phenylmethyl)-13-[(4,5,6,7-tetrahydro-2-methyl-2H-indazol-3-yl)carbonyl]-, (3S,6S,9R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1030.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.8±3.0 kJ/mol
Flash Point: 577.1±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 162.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -1.69
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 47.68
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.69
Polar Surface Area: 175 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 441.8±7.0 cm3

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