ChemSpider 2D Image | (16aS,19R)-19-Benzyl-2-methyl-7-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8,9,10,14,15,16,16a,18,19-decahydro-5H-pyrido[1,2-a][1,2,4]triazolo[5,1-f][1,4,7,10]tetraazacyclotetradecine-11,17(6H,13H)-dione | C28H35N7O3S

(16aS,19R)-19-Benzyl-2-methyl-7-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8,9,10,14,15,16,16a,18,19-decahydro-5H-pyrido[1,2-a][1,2,4]triazolo[5,1-f][1,4,7,10]tetraazacyclotetradecine-11,17(6H,13H)-dione

  • Molecular FormulaC28H35N7O3S
  • Average mass549.688 Da
  • Monoisotopic mass549.252197 Da
  • ChemSpider ID123954075

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(16aS,19R)-19-Benzyl-2-methyl-7-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8,9,10,14,15,16,16a,18,19-decahydro-5H-pyrido[1,2-a][1,2,4]triazolo[5,1-f][1,4,7,10]tetraazacyclotetradecin-11,17(6H,13H)-dion [German] [ACD/IUPAC Name]
(16aS,19R)-19-Benzyl-2-methyl-7-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-7,8,9,10,14,15,16,16a,18,19-decahydro-5H-pyrido[1,2-a][1,2,4]triazolo[5,1-f][1,4,7,10]tetraazacyclotetradecine-11,17(6H,13H)-dione [ACD/IUPAC Name]
(16aS,19R)-19-Benzyl-2-méthyl-7-[(4-méthyl-1,3-thiazol-5-yl)carbonyl]-7,8,9,10,14,15,16,16a,18,19-décahydro-5H-pyrido[1,2-a][1,2,4]triazolo[5,1-f][1,4,7,10]tétraazacyclotétradécine-11,17(6H,13H)-dione [French] [ACD/IUPAC Name]
5H-Pyrido[1,2-a][1,2,4]triazolo[5,1-f][1,4,7,10]tetraazacyclotetradecine-11,17(6H,13H)-dione, 7,8,9,10,14,15,16,16a,18,19-decahydro-2-methyl-7-[(4-methyl-5-thiazolyl)carbonyl]-19-(phenylmethyl)-, (16a S,19R)- [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: 1.700
Molar Refractivity: 152.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.11
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.86
ACD/KOC (pH 5.5): 107.93
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.88
ACD/KOC (pH 7.4): 108.19
Polar Surface Area: 142 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 395.9±7.0 cm3

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