ChemSpider 2D Image | (1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-2-ene-5,9,12,13,14-pentol | C11H17N3O7

(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol

  • Molecular FormulaC11H17N3O7
  • Average mass303.269 Da
  • Monoisotopic mass303.106659 Da
  • ChemSpider ID21258167

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-en-5,9,12,13,14-pentol [German] [ACD/IUPAC Name]
(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol [ACD/IUPAC Name]
(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-méthyl-8,10-dioxa-2,4-diazatétracyclo[7.3.1.17,11.01,6]tétradéc-2-ène-5,9,12,13,14-pentol [French] [ACD/IUPAC Name]
113564-23-1 [RN]
11-deoxytetrodotoxin

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

Density: 2.6±0.1 g/cm3
Boiling Point: 692.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.0±6.0 kJ/mol
Flash Point: 372.3±34.3 °C
Index of Refraction: 2.033
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 153.9±7.0 dyne/cm
Molar Volume: 116.5±7.0 cm3

Click to predict properties on the Chemicalize site


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