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ChemSpider 2D Image | (3S)-2,3,4,5,6-Pentahydroxycyclohexyl (3R,6a'S,9'S,11a'S)-6-bromo-6a',9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',6',6a',7',9',10',11a'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]pterid
ine]-7'-carboxylate | C25H26BrN5O13

(3S)-2,3,4,5,6-Pentahydroxycyclohexyl (3R,6a'S,9'S,11a'S)-6-bromo-6a',9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',6',6a',7',9',10',11a'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]pterid ine]-7'-carboxylate

  • Molecular FormulaC25H26BrN5O13
  • Average mass684.404 Da
  • Monoisotopic mass683.071045 Da
  • ChemSpider ID10472966
  • defined stereocentres - 5 of 11 defined stereocentres


More details:






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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.922
Molar Refractivity: 139.2±0.0 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.97
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.39
Polar Surface Area: 288 Å2
Polarizability: 55.2±0.0 10-24cm3
Surface Tension: 119.1±0.0 dyne/cm
Molar Volume: 294.2±0.0 cm3

Click to predict properties on the Chemicalize site





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