ChemSpider 2D Image | (1S,4S,5S,6R,7R,8R)-6-Acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name) | C11H17N2O11PS

(1S,4S,5S,6R,7R,8R)-6-Acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name)

  • Molecular FormulaC11H17N2O11PS
  • Average mass416.298 Da
  • Monoisotopic mass416.029053 Da
  • ChemSpider ID88298592

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,4S,5S,6R,7R,8R)-6-Acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonan-1-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(1S,4S,5S,6R,7R,8R)-6-Acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (1S,4S,5S,6R,7R,8R)-6-acétoxy-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]
87913-21-1 [RN]
Tagetitoxin

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

Density: 1.9±0.1 g/cm3
Boiling Point: 821.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.8±6.0 kJ/mol
Flash Point: 450.4±37.1 °C
Index of Refraction: 1.665
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -5.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 264 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 112.3±5.0 dyne/cm
Molar Volume: 222.3±5.0 cm3

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