ChemSpider 2D Image | 2-[(1S,4R,12S,15R,33S)-33-sec-Butyl-12-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,21-dihydroxy-26-oxido-2,5,10,13,29,32,35,38-octaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonaazapentacyclo[13.12.11.1~6,9~.0~17,2 5~.0~18,23~]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamide | C39H54N10O14S

2-[(1S,4R,12S,15R,33S)-33-sec-Butyl-12-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,21-dihydroxy-26-oxido-2,5,10,13,29,32,35,38-octaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonaazapentacyclo[13.12.11.16,9.017,2 5.018,23]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamide

  • Molecular FormulaC39H54N10O14S
  • Average mass918.970 Da
  • Monoisotopic mass918.354187 Da
  • ChemSpider ID21468747

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

2-[(1S,4R,12S,15R,33S)-33-sec-Butyl-12-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,21-dihydroxy-2,5,10,13,29,32,35,38-octaoxo-26-oxydo-26-thia-3,6,11,14,24,28,31,34,37-nonaazapentacyclo[13.12.11.16,9.017,2 5.018,23]nonatriaconta-17(25),18,20,22-tétraén-4-yl]acétamide [French] [ACD/IUPAC Name]
2-[(1S,4R,12S,15R,33S)-33-sec-Butyl-12-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,21-dihydroxy-26-oxido-2,5,10,13,29,32,35,38-octaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonaazapentacyclo[13.12.11.16,9.017,2 5.018,23]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamid [German] [ACD/IUPAC Name]
2-[(1S,4R,12S,15R,33S)-33-sec-Butyl-12-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,21-dihydroxy-26-oxido-2,5,10,13,29,32,35,38-octaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonaazapentacyclo[13.12.11.16,9.017,2 5.018,23]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamide [ACD/IUPAC Name]
1071138 [Beilstein]
40635-67-4 [RN]
BD6195000
MFCD00215842 [MDL number]
α-Amanitin [Wiki]
α-Amanitin, from Amanita Phalloides
α-Amanitin; from Amanita Phalloides
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

23109-05-9 [DBID] [RN]
245-432-2 [DBID] [EINECS]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 1622.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 266.5±3.0 kJ/mol
    Flash Point: 934.9±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 224.6±0.4 cm3
    #H bond acceptors: 24
    #H bond donors: 14
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 3
    ACD/LogP: -9.34
    ACD/LogD (pH 5.5): -8.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -8.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 400 Å2
    Polarizability: 89.0±0.5 10-24cm3
    Surface Tension: 98.3±5.0 dyne/cm
    Molar Volume: 584.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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