ChemSpider 2D Image | (2S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadecane-2,4,12-triol | C11H15N3O7

(2S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadecane-2,4,12-triol

  • Molecular FormulaC11H15N3O7
  • Average mass301.253 Da
  • Monoisotopic mass301.091003 Da
  • ChemSpider ID73997137

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadecan-2,4,12-triol [German] [ACD/IUPAC Name]
(2S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadecane-2,4,12-triol [ACD/IUPAC Name]
(2S,4S,5R,9S,11S,12S,14R)-2-(Hydroxyméthyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadécane-2,4,12-triol [French] [ACD/IUPAC Name]
13072-89-4 [RN]
4,9-anhydro-tetrodotoxin
MFCD01682463

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

    Density: 3.1±0.1 g/cm3
    Boiling Point: 653.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±6.0 kJ/mol
    Flash Point: 348.9±34.3 °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: 3.65
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.13
    Polar Surface Area: 157 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 217.4±7.0 dyne/cm
    Molar Volume: 98.1±7.0 cm3

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