ChemSpider 2D Image | (10a'S,12'R)-N-Cyclohexyl-12'-hydroxy-10'-oxo-3'-phenyl-6',7',9',10',10a',11',12',13'-octahydro-1H-spiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecine]-1-carboxamide 15',15'-dio
xide | C31H40N4O6S

(10a'S,12'R)-N-Cyclohexyl-12'-hydroxy-10'-oxo-3'-phenyl-6',7',9',10',10a',11',12',13'-octahydro-1H-spiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecine]-1-carboxamide 15',15'-dio xide

  • Molecular FormulaC31H40N4O6S
  • Average mass596.737 Da
  • Monoisotopic mass596.266846 Da
  • ChemSpider ID71298417
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(10a'S,12'R)-N-Cyclohexyl-12'-hydroxy-10'-oxo-3'-phenyl-6',7',9',10',10a',11',12',13'-octahydro-1H-spiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecine]-1-carboxamide 15',15'-dio xide [ACD/IUPAC Name]
Spiro[piperidine-4,8'-[8H]pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecine]-1-carboxamide, N-cyclohexyl-6',7',9',10',10'a,11',12',13'-octahydro-12'-hydroxy-10'-oxo-3'-phenyl-, 15',15'-dioxide, (10 a'S,12'R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 158.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.07
ACD/KOC (pH 5.5): 927.17
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.07
ACD/KOC (pH 7.4): 927.17
Polar Surface Area: 137 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 428.3±5.0 cm3

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