ChemSpider 2D Image | (10a'S,12'R)-12'-Hydroxy-1-(2-methoxybenzyl)-3'-(2-methyl-1,2,4-triazolidin-3-yl)-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-on e 15',15'-dioxide | C29H40N6O6S

(10a'S,12'R)-12'-Hydroxy-1-(2-methoxybenzyl)-3'-(2-methyl-1,2,4-triazolidin-3-yl)-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-on e 15',15'-dioxide

  • Molecular FormulaC29H40N6O6S
  • Average mass600.729 Da
  • Monoisotopic mass600.273010 Da
  • ChemSpider ID114546136

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(10a'S,12'R)-12'-Hydroxy-1-(2-methoxybenzyl)-3'-(2-methyl-1,2,4-triazolidin-3-yl)-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-on e 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-[(2-methoxyphenyl)methyl]-3'-(2-methyl-1,2,4-triazolidin-3-y l)-, 15',15'-dioxide, (10a'S,12'R)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -4.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 418.5±5.0 cm3

Click to predict properties on the Chemicalize site


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