ChemSpider 2D Image | 2-Amino-4-(2-{[(2E)-3-{3,5-dibromo-4-[3-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)propoxy]phenyl}-2-(hydroxyimino)propanoyl]amino}ethyl)-1H -imidazol-1-ium | C27H30Br4N7O7

2-Amino-4-(2-{[(2E)-3-{3,5-dibromo-4-[3-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)propoxy]phenyl}-2-(hydroxyimino)propanoyl]amino}ethyl)-1H -imidazol-1-ium

  • Molecular FormulaC27H30Br4N7O7
  • Average mass884.185 Da
  • Monoisotopic mass879.893433 Da
  • ChemSpider ID29215205

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N-[3-[4-[(2E)-3-[[2-(2-amino-1H-imidazol-5-yl)ethyl]amino]-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-10-hydroxy-8-metho xy-, conjugate monoacid, (5S,10R)- [ACD/Index Name]
2-Amino-4-(2-{[(2E)-3-{3,5-dibrom-4-[3-({[(5S,10R)-7,9-dibrom-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)propoxy]phenyl}-2-(hydroxyimino)propanoyl]amino}ethyl)-1H-i midazol-1-ium [German] [ACD/IUPAC Name]
2-Amino-4-(2-{[(2E)-3-{3,5-dibromo-4-[3-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)propoxy]phenyl}-2-(hydroxyimino)propanoyl]amino}ethyl)-1H -imidazol-1-ium [ACD/IUPAC Name]
2-Amino-4-(2-{[(2E)-3-{3,5-dibromo-4-[3-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-trién-3-yl]carbonyl}amino)propoxy]phényl}-2-(hydroxyimino)propanoyl]amino}éthyl)-1H -imidazol-1-ium [French] [ACD/IUPAC Name]
(+)-purealin

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: 14
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 8.18
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 11.55
ACD/KOC (pH 7.4): 76.12
Polar Surface Area: 207 Å2
Polarizability:
Surface Tension:
Molar Volume:

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