ChemSpider 2D Image | (6S,10S,18aR)-6-(3-Amino-3-oxopropyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-10-car boxamide | C33H40N6O7

(6S,10S,18aR)-6-(3-Amino-3-oxopropyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-10-car boxamide

  • Molecular FormulaC33H40N6O7
  • Average mass632.707 Da
  • Monoisotopic mass632.295837 Da
  • ChemSpider ID80821054

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,10S,18aR)-6-(3-Amino-3-oxopropyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecin-10-carb oxamid [German] [ACD/IUPAC Name]
(6S,10S,18aR)-6-(3-Amino-3-oxopropyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-10-car boxamide [ACD/IUPAC Name]
(6S,10S,18aR)-6-(3-Amino-3-oxopropyl)-5,8,12-trioxo-N-{3-[(2-oxo-1-pyrrolidinyl)méthyl]benzyl}-2,3,5,6,7,8,9,10,11,12,18,18a-dodécahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotétradécine-10-car boxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-6-propanamide, 2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-5,8,12-trioxo-10-[[[[3-[(2-oxo-1-pyrrolidinyl)methyl]phenyl]methyl]amino]carbonyl]-, ( 6S,10S,18aR)- [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: 1106.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.1±3.0 kJ/mol
Flash Point: 623.0±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 167.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.34
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.01
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.01
Polar Surface Area: 180 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 460.5±5.0 cm3

Click to predict properties on the Chemicalize site


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