ChemSpider 2D Image | (1S,14S)-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 | C18H14N3O2S

(1S,14S)-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 FormulaC18H14N3O2S
  • Average mass336.387 Da
  • Monoisotopic mass336.080109 Da
  • ChemSpider ID23106537
  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,14S)-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)-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)-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, 3,5,7,8-tetrahydro-, conjugate monoacid, (8S,13aS)- [ACD/Index Name]
1-debromodiscorhabdin B
discorhabdin I

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

Density:
Boiling Point: 704.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.1±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: 0.73
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 101 Å2
Polarizability:
Surface Tension:
Molar Volume:

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