ChemSpider 2D Image | (5S,10R)-7,9-Dibromo-N-[(2R)-3-{2,6-dibromo-4-[2-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hyd roxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide | C31H30Br6N4O11

(5S,10R)-7,9-Dibromo-N-[(2R)-3-{2,6-dibromo-4-[2-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hyd roxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

  • Molecular FormulaC31H30Br6N4O11
  • Average mass1114.014 Da
  • Monoisotopic mass1107.701050 Da
  • ChemSpider ID9345806

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5S,10R)-7,9-Dibrom-N-[(2R)-3-{2,6-dibrom-4-[2-({[(5S,10R)-7,9-dibrom-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydrox y-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-carboxamid [German] [ACD/IUPAC Name]
(5S,10R)-7,9-Dibromo-N-[(2R)-3-{2,6-dibromo-4-[2-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}amino)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hyd roxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide [ACD/IUPAC Name]
(5S,10R)-7,9-Dibromo-N-[(2R)-3-{2,6-dibromo-4-[2-({[(5S,10R)-7,9-dibromo-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-trién-3-yl]carbonyl}amino)-1-hydroxyéthyl]phénoxy}-2-hydroxypropyl]-10-hyd roxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-triène-3-carboxamide [French] [ACD/IUPAC Name]
1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[2-[[[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl]amino]-1- hydroxyethyl]phenoxy]-2-hydroxypropyl]-10-hydroxy-8-methoxy-, (5S,10R)- [ACD/Index Name]
11-epi-fistularin-3

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.733
Molar Refractivity: 203.0±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2076.87
ACD/KOC (pH 5.5): 8239.85
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2074.40
ACD/KOC (pH 7.4): 8230.05
Polar Surface Area: 210 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 69.3±7.0 dyne/cm
Molar Volume: 506.7±7.0 cm3

Click to predict properties on the Chemicalize site


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