ChemSpider 2D Image | (5R,10S)-N-(3-{4-[(2Z)-3-{[2-(2-amino-1H-imidazol-4-yl)ethyl]amino}-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromophenoxy}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide | C27H29Br4N7O7

(5R,10S)-N-(3-{4-[(2Z)-3-{[2-(2-amino-1H-imidazol-4-yl)ethyl]amino}-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromophenoxy}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

  • Molecular FormulaC27H29Br4N7O7
  • Average mass883.178 Da
  • Monoisotopic mass878.886169 Da
  • ChemSpider ID4925140

  • 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

(5R,10S)-N-(3-{4-[(2Z)-3-{[2-(2-amino-1H-imidazol-4-yl)ethyl]amino}-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromophenoxy}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
(5R,10S)-N-(3-{4-[(2Z)-3-{[2-(2-Amino-1H-imidazol-5-yl)ethyl]amino}-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromophenoxy}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-c arboxamide [ACD/IUPAC Name]
(5R,10S)-N-(3-{4-[(2Z)-3-{[2-(2-Amino-1H-imidazol-5-yl)éthyl]amino}-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromophénoxy}propyl)-7,9-dibromo-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-triène-3-c arboxamide [French] [ACD/IUPAC Name]
(5R,10S)-N-(3-{4-[(2Z)-3-{[2-(2-Amino-1H-imidazol-5-yl)ethyl]amino}-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromphenoxy}propyl)-7,9-dibrom-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-carb oxamid [German] [ACD/IUPAC Name]
1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N-[3-[4-[(2Z)-3-[[2-(2-amino-1H-imidazol-4-yl)ethyl]amino]-2-(hydroxyimino)-3-oxopropyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-10-hydroxy-8-methoxy-, (5R,10S)-
1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N-[3-[4-[(2Z)-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-, (5R,10S)- [ACD/Index Name]
Purealin

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 175.2±0.5 cm3
#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: 206 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 440.5±7.0 cm3

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