ChemSpider 2D Image | 2-[(1S,4S,12R,15S,33S)-33-[(2S)-2-Butanyl]-12-[(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~ 17,25~.0~18,23~]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamide | C39H54N10O14S

2-[(1S,4S,12R,15S,33S)-33-[(2S)-2-Butanyl]-12-[(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[13.12.11.16,9.0 17,25.018,23]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamide

  • Molecular FormulaC39H54N10O14S
  • Average mass918.970 Da
  • Monoisotopic mass918.354187 Da
  • ChemSpider ID24765619

  • defined stereocentres - 5 of 11 defined stereocentres

More details:

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

2-[(1S,4S,12R,15S,33S)-33-[(2S)-2-Butanyl]-12-[(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[13.12.11.16,9.0 17,25.018,23]nonatriaconta-17(25),18,20,22-tétraén-4-yl]acétamide [French] [ACD/IUPAC Name]
2-[(1S,4S,12R,15S,33S)-33-[(2S)-2-Butanyl]-12-[(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[13.12.11.16,9.0 17,25.018,23]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamid [German] [ACD/IUPAC Name]
2-[(1S,4S,12R,15S,33S)-33-[(2S)-2-Butanyl]-12-[(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[13.12.11.16,9.0 17,25.018,23]nonatriaconta-17(25),18,20,22-tetraen-4-yl]acetamide [ACD/IUPAC Name]
α-Amanitin, from Amanita Phalloides

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

23109-05-9 [DBID] [RN]

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

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