ChemSpider 2D Image | (4a'S,8'S,9'S,18a'R)-9'-Hydroxy-1-(3-methoxybenzyl)-8'-methyl-2'-[4-(methylsulfonyl)benzyl]dodecahydro-1'H-spiro[piperidine-4,13'-pyrido[4,3-m][1,5,10]triazacyclohexadecine]-6',11',15'(2'H,12'H,14'H)- trione | C37H53N5O7S

(4a'S,8'S,9'S,18a'R)-9'-Hydroxy-1-(3-methoxybenzyl)-8'-methyl-2'-[4-(methylsulfonyl)benzyl]dodecahydro-1'H-spiro[piperidine-4,13'-pyrido[4,3-m][1,5,10]triazacyclohexadecine]-6',11',15'(2'H,12'H,14'H)- trione

  • Molecular FormulaC37H53N5O7S
  • Average mass711.911 Da
  • Monoisotopic mass711.366577 Da
  • ChemSpider ID90615196

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4a'S,8'S,9'S,18a'R)-9'-Hydroxy-1-(3-methoxybenzyl)-8'-methyl-2'-[4-(methylsulfonyl)benzyl]dodecahydro-1'H-spiro[piperidine-4,13'-pyrido[4,3-m][1,5,10]triazacyclohexadecine]-6',11',15'(2'H,12'H,14'H)- trione [ACD/IUPAC Name]
Spiro[piperidine-4,13'(1'H)-pyrido[4,3-m][1,5,10]triazacyclohexadecine]-6',11',15'(12'H,14'H)-trione, tetradecahydro-9'-hydroxy-1-[(3-methoxyphenyl)methyl]-8'-methyl-2'-[[4-(methylsulfonyl)phenyl]meth yl]-, (4a'S,8'S,9'S,18a'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: 972.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.4±3.0 kJ/mol
Flash Point: 542.0±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 192.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.62
ACD/LogD (pH 5.5): -3.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 76.2±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 547.9±5.0 cm3

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