ChemSpider 2D Image | (1S,5R,7R,12R,13R,14S)-5,12,13,14-Tetrahydroxy-14-(hydroxymethyl)-3-iminio-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradecan-9-olate | C11H17N3O8

(1S,5R,7R,12R,13R,14S)-5,12,13,14-Tetrahydroxy-14-(hydroxymethyl)-3-iminio-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradecan-9-olate

  • Molecular FormulaC11H17N3O8
  • Average mass319.268 Da
  • Monoisotopic mass319.101563 Da
  • ChemSpider ID28284195

  • Charge - Charge

    defined stereocentres - 5 of 9 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,5R,7R,12R,13R,14S)-5,12,13,14-Tetrahydroxy-14-(hydroxymethyl)-3-iminio-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradecan-9-olat [German] [ACD/IUPAC Name]
(1S,5R,7R,12R,13R,14S)-5,12,13,14-Tetrahydroxy-14-(hydroxymethyl)-3-iminio-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradecan-9-olate [ACD/IUPAC Name]
(1S,5R,7R,12R,13R,14S)-5,12,13,14-Tétrahydroxy-14-(hydroxyméthyl)-3-iminio-8,10-dioxa-2,4-diazatétracyclo[7.3.1.17,11.01,6]tétradécan-9-olate [French] [ACD/IUPAC Name]
5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol, octahydro-12-(hydroxymethyl)-2-imino-, (4R,5R,10R,10aS,11R,12S)- [ACD/Index Name]
Tetrodotoxin [INN] [ACD/IUPAC Name] [Wiki]

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

Density:
Boiling Point: 702.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.5±6.0 kJ/mol
Flash Point: 378.7±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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