ChemSpider 2D Image | (4S,8S)-6-[4-(1H-1,2,4-Triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.1~11,14~.0~4,8~]tetracosa-1(23),11(24),12,19,21-pentaen-2-one | C23H28N8O4

(4S,8S)-6-[4-(1H-1,2,4-Triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

  • Molecular FormulaC23H28N8O4
  • Average mass480.520 Da
  • Monoisotopic mass480.223358 Da
  • ChemSpider ID70956090

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,8S)-6-[4-(1H-1,2,4-Triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-on [German] [ACD/IUPAC Name]
(4S,8S)-6-[4-(1H-1,2,4-Triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one [ACD/IUPAC Name]
(4S,8S)-6-[4-(1H-1,2,4-Triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentaazatétracyclo[17.3.1.111,14.04,8]tétracosa-1(23),11(24),12,19,21-pentaén-2-one [French] [ACD/IUPAC Name]
2H,7H,16H-6,3:11,15-Dimethenopyrrolo[3,4-r]-1,10,4,5,6,17-dioxatetraazacyclononadecin-16-one, 8,9,17,17a,18,19,20,20a-octahydro-19-[1-oxo-4-(1H-1,2,4-triazol-1-yl)butyl]-, (17aS,20aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.90
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.59
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.75
Polar Surface Area: 129 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 323.3±7.0 cm3

Click to predict properties on the Chemicalize site


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