ChemSpider 2D Image | (1S,16R)-18-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-10,21-dioxa-3,6,18-triazatetracyclo[9.8.3.0~1,16~.0~15,22~]docosa-11(22),12,14-trien-4-one | C29H35N7O5S

(1S,16R)-18-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-10,21-dioxa-3,6,18-triazatetracyclo[9.8.3.01,16.015,22]docosa-11(22),12,14-trien-4-one

  • Molecular FormulaC29H35N7O5S
  • Average mass593.697 Da
  • Monoisotopic mass593.242065 Da
  • ChemSpider ID107750976

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,16R)-18-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-10,21-dioxa-3,6,18-triazatetracyclo[9.8.3.01,16.015,22]docosa-11(22),12,14-trien-4-on [German] [ACD/IUPAC Name]
(1S,16R)-18-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-10,21-dioxa-3,6,18-triazatetracyclo[9.8.3.01,16.015,22]docosa-11(22),12,14-trien-4-one [ACD/IUPAC Name]
(1S,16R)-18-[(2,4-Diméthyl-1,3-thiazol-5-yl)carbonyl]-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-10,21-dioxa-3,6,18-triazatétracyclo[9.8.3.01,16.015,22]docosa-11(22),12,14-trién-4-one [French] [ACD/IUPAC Name]
4H-6,3a-(Epoxypropanoiminoethanoiminomethano)[1]benzopyrano[3,4-c]pyrrol-16-one, 2-[(2,4-dimethyl-5-thiazolyl)carbonyl]-1,2,3,9b-tetrahydro-14-[1-oxo-4-(1H-1,2,4-triazol-1-yl)butyl]-, (3aS,9bR)- [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: 158.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.95
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.28
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.60
Polar Surface Area: 160 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 401.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement