ChemSpider 2D Image | (1S,14R,16R)-19-Bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.1~3,7~.0~1,16~.0~2,12~.0~10,22~]docosa-2(12),3,7,10(22),19-pentaene-11,18-dione | C18H14BrN3O2S

(1S,14R,16R)-19-Bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaene-11,18-dione

  • Molecular FormulaC18H14BrN3O2S
  • Average mass416.292 Da
  • Monoisotopic mass414.998993 Da
  • ChemSpider ID57641807
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,14R,16R)-19-Brom-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaen-11,18-dion [German] [ACD/IUPAC Name]
(1S,14R,16R)-19-Bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaene-11,18-dione [ACD/IUPAC Name]
(1S,14R,16R)-19-Bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaène-11,18-dione [French] [ACD/IUPAC Name]
11H-8,13a-Methanopyrrolo[4',3',2':4,5]quino[7,8-d][1,3]benzothiazepine-6,11(2H)-dione, 12-bromo-3,5,7,8,9a,10-hexahydro-, (8R,9aR,13aS)- [ACD/Index Name]
112515-41-0 [RN]
discorhabdin A

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

Density: 2.2±0.1 g/cm3
Boiling Point: 720.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.5±32.9 °C
Index of Refraction: 2.013
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.23
Polar Surface Area: 100 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 94.1±7.0 dyne/cm
Molar Volume: 192.3±7.0 cm3

Click to predict properties on the Chemicalize site






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