ChemSpider 2D Image | N,N-Dimethyl-4-oxo-4-[(4S,8S)-10-oxo-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.0~4,8~.0~11,16~]tricosa-1(23),11,13,15,21-pentaen-6-yl]butanamide | C21H27N7O5

N,N-Dimethyl-4-oxo-4-[(4S,8S)-10-oxo-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-6-yl]butanamide

  • Molecular FormulaC21H27N7O5
  • Average mass457.483 Da
  • Monoisotopic mass457.207367 Da
  • ChemSpider ID62722197
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

8,11-Metheno-12H,15H-pyrido[2,3-n]pyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclopentadecine-15-butanamide, 6,7,13a,14,16,16a,17,18-octahydro-N,N-dimethyl-γ,18-dioxo-, (13aS,16aS)- [ACD/Index Name]
N,N-Dimethyl-4-oxo-4-[(4S,8S)-10-oxo-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-6-yl]butanamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-oxo-4-[(4S,8S)-10-oxo-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-6-yl]butanamide [ACD/IUPAC Name]
N,N-Diméthyl-4-oxo-4-[(4S,8S)-10-oxo-3,17-dioxa-6,9,12,20,21,22-hexaazatétracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaén-6-yl]butanamide [French] [ACD/IUPAC Name]
N,N-dimethyl-4-oxo-4-[trans-18-oxo-6,7,13a,14,16,16a,17,18-octahydro-15H-8,11-methenopyrido[2,3-n]pyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclopentadecin-15-yl]butanamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.34
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.84
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.84
Polar Surface Area: 132 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 310.6±7.0 cm3

Click to predict properties on the Chemicalize site






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