ChemSpider 2D Image | 4,9-Anhydrotetrodotoxin | C11H15N3O7

4,9-Anhydrotetrodotoxin

  • Molecular FormulaC11H15N3O7
  • Average mass301.253 Da
  • Monoisotopic mass301.091003 Da
  • ChemSpider ID21256822

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(2S,3S,4S,5R,11S,12S)-7-Amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-6-en-2,4,12-triol [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,11S,12S)-7-Amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-6-ene-2,4,12-triol [ACD/IUPAC Name]
(2S,3S,4S,5R,11S,12S)-7-Amino-2-(hydroxyméthyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadéc-6-ène-2,4,12-triol [French] [ACD/IUPAC Name]
13072-89-4 [RN]
4,9-Anhydrotetrodotoxin

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

Density: 3.1±0.1 g/cm3
Boiling Point: 725.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.0±6.0 kJ/mol
Flash Point: 392.6±35.7 °C
Index of Refraction: 2.299
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 217.4±7.0 dyne/cm
Molar Volume: 98.1±7.0 cm3

Click to predict properties on the Chemicalize site


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