ChemSpider 2D Image | Tagetitoxin | C11H17N2O11PS

Tagetitoxin

  • Molecular FormulaC11H17N2O11PS
  • Average mass416.298 Da
  • Monoisotopic mass416.029053 Da
  • ChemSpider ID40257833

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(+)-(2R,4aS,5R,6S,7R,7aR)-2-(Acetylamino)-6-aminohexahydro-7-hydroxy-5-(phosphonooxy)-5H-cyclopent[b]-1,4-oxathiin-2,6-dicarboxylic acid
(2R,4aS,5R,6S,7R,7aR)-2-Acetamido-6-ammonio-2,6-dicarboxy-7-hydroxyhexahydro-4aH-cyclopenta[b][1,4]oxathiin-5-yl hydrogen phosphate [ACD/IUPAC Name]
(2R,4aS,5R,6S,7R,7aR)-2-Acetamido-6-ammonio-2,6-dicarboxy-7-hydroxyhexahydro-4aH-cyclopenta[b][1,4]oxathiin-5-ylhydrogenphosphat [German] [ACD/IUPAC Name]
5H-Cyclopent[b]-1,4-oxathiin-2,6-dicarboxylic acid, 2-(acetylamino)-6-aminohexahydro-7-hydroxy-5-(phosphonooxy)-, (2R,4aS,5R,6S,7R,7aR)- [ACD/Index Name]
87913-21-1 [RN]
c5np90052B - tagetitoxin
Hydrogénophosphate de (2R,4aS,5R,6S,7R,7aR)-2-acétamido-6-ammonio-2,6-dicarboxy-7-hydroxyhexahydro-4aH-cyclopenta[b][1,4]oxathiin-5-yle [French] [ACD/IUPAC Name]
Tagetitoxin
(2R,4aS,5R,6S,7R,7aR)-2-acetamido-6-amino-7-hydroxy-5-phosphonooxy-4a,5,7,7a-tetrahydro-3H-cyclopenta[b][1,4]oxathiine-2,6-dicarboxylic acid
5H-Cyclopent[b]-1,4-oxathiin-2,6-dicarboxylic acid, 2-(acetylamino)-6-aminohexahydro-7-hydroxy-5-(phosphonooxy)-, (2R,4aS,5R,6S,7R,7aR)-(+)-

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: 13
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.08
ACD/LogD (pH 5.5): -7.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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