ChemSpider 2D Image | (3aR,5'S,10aS,11S,12S,13R,13aS,13bR)-2,2'-Diamino-11-(ammoniomethyl)-12-chloro-5'-hydroxy-8-oxo-1,1',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d ]pyrazin-3-ium-13,4'-imidazol[1]ium] | C17H25ClN9O2

(3aR,5'S,10aS,11S,12S,13R,13aS,13bR)-2,2'-Diamino-11-(ammoniomethyl)-12-chloro-5'-hydroxy-8-oxo-1,1',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d ]pyrazin-3-ium-13,4'-imidazol[1]ium]

  • Molecular FormulaC17H25ClN9O2
  • Average mass422.891 Da
  • Monoisotopic mass422.180328 Da
  • ChemSpider ID28289087

  • Charge - Charge

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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(3aR,5'S,10aS,11S,12S,13R,13aS,13bR)-2,2'-Diamino-11-(ammoniomethyl)-12-chloro-5'-hydroxy-8-oxo-1,1',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d ]pyrazin-3-ium-13,4'-imidazol[1]ium] [ACD/IUPAC Name]
Spiro[8H-cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13(10H),4'-[4H]imidazol]-8-one, 2,2'-diamino-11-(aminomethyl)-12-chloro-1',3,3a,5',10a,11,12,13a-octahydro-5'-hydroxy-, conju gate triacid, (3aS,5'S,10aS,11S,12S,13R,13aS,13bR)- [ACD/Index Name]
()-palauamine

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

Density:
Boiling Point: 797.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 436.1±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -2.48
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: 183 Å2
Polarizability:
Surface Tension:
Molar Volume:

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