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

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

  • Molecular FormulaC11H17N3O8
  • Average mass319.268 Da
  • Monoisotopic mass319.101563 Da
  • ChemSpider ID34964014

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,5R,6R,9S,11R,12S,13S,14S)-3-Amino-14-(hydroxymethyl)-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]
(1S,5R,6R,9S,11R,12S,13S,14S)-3-Amino-14-(hydroxymethyl)-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]
(1S,5R,6R,9S,11R,12S,13S,14S)-3-Amino-14-(hydroxyméthyl)-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]
4368-28-9 [RN]
MFCD30179400
Tetrodotoxin [INN] [ACD/IUPAC Name] [Wiki]

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

    Density: 2.8±0.1 g/cm3
    Boiling Point: 772.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.0 mmHg at 25°C
    Enthalpy of Vaporization: 128.1±6.0 kJ/mol
    Flash Point: 420.7±35.7 °C
    Index of Refraction: 2.087
    Molar Refractivity: 60.6±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 9
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 2
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): -3.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 190 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 186.2±7.0 dyne/cm
    Molar Volume: 114.7±7.0 cm3

    Click to predict properties on the Chemicalize site


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