ChemSpider 2D Image | (1S,14S)-19-Bromo-11,18-dioxo-15-thia-9,13-diaza-4-azoniahexacyclo[12.6.1.1~3,7~.0~1,16~.0~2,12~.0~10,22~]docosa-2(12),3,7,10(22),16,19-hexaene | C18H13BrN3O2S

(1S,14S)-19-Bromo-11,18-dioxo-15-thia-9,13-diaza-4-azoniahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene

  • Molecular FormulaC18H13BrN3O2S
  • Average mass415.283 Da
  • Monoisotopic mass413.990631 Da
  • ChemSpider ID23104228

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,14S)-19-Brom-11,18-dioxo-15-thia-9,13-diaza-4-azoniahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaen [German] [ACD/IUPAC Name]
(1S,14S)-19-Bromo-11,18-dioxo-15-thia-9,13-diaza-4-azoniahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene [ACD/IUPAC Name]
(1S,14S)-19-Bromo-11,18-dioxo-15-thia-9,13-diaza-4-azoniahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaène [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-tetrahydro-, conjugate monoacid, (8S,13aS)- [ACD/Index Name]
discorhabdin B

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

Density:
Boiling Point: 749.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 407.2±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.31
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.72
Polar Surface Area: 101 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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