ChemSpider 2D Image | [34-sec-Butyl-13-(3,4-dihydroxy-2-butanyl)-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0~6,10~.0~18,26~.0~19,24~]nonatriaconta-18(26),19,21 ,23-tetraen-4-yl]acetic acid | C39H53N9O14S

[34-sec-Butyl-13-(3,4-dihydroxy-2-butanyl)-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21 ,23-tetraen-4-yl]acetic acid

  • Molecular FormulaC39H53N9O14S
  • Average mass903.955 Da
  • Monoisotopic mass903.343262 Da
  • ChemSpider ID2341196

More details:

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

[34-sec-Butyl-13-(3,4-dihydroxy-2-butanyl)-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21 ,23-tetraen-4-yl]acetic acid [ACD/IUPAC Name]
[34-sec-Butyl-13-(3,4-dihydroxy-2-butanyl)-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21 ,23-tetraen-4-yl]essigsäure [German] [ACD/IUPAC Name]
9,18-(Iminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indole-6-acetic acid, 21-(2,3-dihydroxy-1-methylpropyl)-1,2,3,5,6,7,8,9,10,12,17, 18,19,20,21,22,23,23a-octadecahydro-2,14-dihydroxy-29-(1-methylpropyl)-5,8,20,23,24,27,30,33-octaoxo- [ACD/Index Name]
Acide [34-sec-butyl-13-(3,4-dihydroxy-2-butanyl)-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26) ,19,21,23-tétraén-4-yl]acétique [French] [ACD/IUPAC Name]
11030-71-0 [RN]
Amanitin [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1538.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 249.6±3.0 kJ/mol
Flash Point: 883.9±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 221.6±0.4 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -6.47
ACD/LogD (pH 5.5): -7.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 383 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 92.8±5.0 dyne/cm
Molar Volume: 582.5±5.0 cm3

Click to predict properties on the Chemicalize site


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