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Search term: UVZLBJYVHGTOFH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3R,6a'S,7'R,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]pteridine]-7'-carboxylate | C25H26BrN5O13

(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3R,6a'S,7'R,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]pteridine]-7'-carboxylate

  • Molecular FormulaC25H26BrN5O13
  • Average mass684.404 Da
  • Monoisotopic mass683.071045 Da
  • ChemSpider ID29216020

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3R,6a'S,7'R,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]pteridine]-7'-carboxylate [ACD/IUPAC Name]
Spiro[3H-indole-3,8'-[8H]pyrido[1,2-f]pteridine]-7'-carboxylic acid, 6-bromo-1,1',2,2',3',4',6',6'a,7',9',10',11'a-dodecahydro-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-, (1β,2α,3α,4a
 lpha,5β,6α)-2,3,4,5,6-pentahydroxycyclohexyl ester, (3R,6a'S,7'R,9'S,11a'S)- [ACD/Index Name]
Surugatoxin [Wiki]

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.922
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.56
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.51
Polar Surface Area: 288 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 119.1±7.0 dyne/cm
Molar Volume: 294.2±7.0 cm3

Click to predict properties on the Chemicalize site


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