ChemSpider 2D Image | (10a'S,12'R)-12'-Hydroxy-1-(3-methylbutyl)-3'-(tetrahydro-2H-pyran-4-yl)-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one 15',15' -dioxide | C28H43N3O6S

(10a'S,12'R)-12'-Hydroxy-1-(3-methylbutyl)-3'-(tetrahydro-2H-pyran-4-yl)-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one 15',15' -dioxide

  • Molecular FormulaC28H43N3O6S
  • Average mass549.722 Da
  • Monoisotopic mass549.287231 Da
  • ChemSpider ID71298712

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10a'S,12'R)-12'-Hydroxy-1-(3-methylbutyl)-3'-(tetrahydro-2H-pyran-4-yl)-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one 15',15' -dioxide [ACD/IUPAC Name]
Spiro[piperidine-4,8'-[8H]pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one, 6',7',10'a,11',12',13'-hexahydro-12'-hydroxy-1-(3-methylbutyl)-3'-(tetrahydro-2H-pyran-4-yl)-, 15',15'-diox ide, (10a'S,12'R)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.40
Polar Surface Area: 117 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 420.7±5.0 cm3

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