ChemSpider 2D Image | 5-{[(1R,14R,19S,20R)-11,18-Dioxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.1~3,7~.0~1,16~.0~2,12~.0~4,19~.0~10,22~]docosa-2(12),3,7,10(22),16-pentaen-20-yl]sulfanyl}-3-methyl-L-histidine | C25H23N6O4S2

5-{[(1R,14R,19S,20R)-11,18-Dioxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7,10(22),16-pentaen-20-yl]sulfanyl}-3-methyl-L-histidine

  • Molecular FormulaC25H23N6O4S2
  • Average mass535.617 Da
  • Monoisotopic mass535.121643 Da
  • ChemSpider ID57641944

  • Charge - Charge

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

5-{[(1R,14R,19S,20R)-11,18-Dioxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7,10(22),16-pentaen-20-yl]sulfanyl}-3-methyl-L-histidin [German] [ACD/IUPAC Name]
5-{[(1R,14R,19S,20R)-11,18-Dioxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7,10(22),16-pentaen-20-yl]sulfanyl}-3-methyl-L-histidine [ACD/IUPAC Name]
5-{[(1R,14R,19S,20R)-11,18-Dioxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7,10(22),16-pentaén-20-yl]sulfanyl}-3-méthyl-L-histidine [French] [ACD/IUPAC Name]
L-Histidine, 3-methyl-5-[[(7R,8aR,12S,14R)-1,4,5,6,7,8,11,12-octahydro-5,11-dioxo-2H-7,9-epithio-8a,12-methanoazocino[4,3,2,1-lmn]pyrrolo[4,3,2-de][1,7]phenanthrolin-13-ium-14-yl]thio]- [ACD/Index Name]
721395-11-5 [RN]
Discorhabdine H

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 197 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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