ChemSpider 2D Image | (6S,10S)-6-(Hydroxymethyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C28H33N5O7

(6S,10S)-6-(Hydroxymethyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide

  • Molecular FormulaC28H33N5O7
  • Average mass551.591 Da
  • Monoisotopic mass551.237976 Da
  • ChemSpider ID80820852

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,10S)-6-(Hydroxymethyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-10-carboxamid [German] [ACD/IUPAC Name]
(6S,10S)-6-(Hydroxymethyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide [ACD/IUPAC Name]
(6S,10S)-6-(Hydroxyméthyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)méthyl]benzyl}-3,4,5,6,7,8,9,10,11,12-décahydro-2H-1,4,7,11-benzoxatriazacyclotétradécine-10-carboxamide [French] [ACD/IUPAC Name]
2H-1,4,7,11-Benzoxatriazacyclotetradecine-10-carboxamide, 3,4,5,6,7,8,9,10,11,12-decahydro-6-(hydroxymethyl)-5,8,12-trioxo-N-[[3-[(2-oxo-1-pyrrolidinyl)methyl]phenyl]methyl]-, (6S,10S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1066.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.7±3.0 kJ/mol
Flash Point: 599.0±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 142.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -3.44
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 166 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 431.3±3.0 cm3

Click to predict properties on the Chemicalize site


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