ChemSpider 2D Image | [(1S,2E,4S,11E,13S,14E,16S,29E,32E,34S,35E,38E)-34-sec-Butyl-2,8,11,14,22,30,33,36,39-nonahydroxy-13-[(2R,3S)-3-hydroxy-2-butanyl]-27-oxido-5-oxo-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-2,11,14,18(26),19,21,23,29,32,35,38-undecaen-4-yl]acetic acid | C39H53N9O14S

[(1S,2E,4S,11E,13S,14E,16S,29E,32E,34S,35E,38E)-34-sec-Butyl-2,8,11,14,22,30,33,36,39-nonahydroxy-13-[(2R,3S)-3-hydroxy-2-butanyl]-27-oxido-5-oxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14. 12.11.06,10.018,26.019,24]nonatriaconta-2,11,14,18(26),19,21,23,29,32,35,38-undecaen-4-yl]acetic acid

  • Molecular FormulaC39H53N9O14S
  • Average mass903.955 Da
  • Monoisotopic mass903.343262 Da
  • ChemSpider ID57312310

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

[(1S,2E,4S,11E,13S,14E,16S,29E,32E,34S,35E,38E)-34-sec-Butyl-2,8,11,14,22,30,33,36,39-nonahydroxy-13-[(2R,3S)-3-hydroxy-2-butanyl]-27-oxido-5-oxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14. ;12.11.06,10.018,26.019,24]nonatriaconta-2,11,14,18(26),19,21,23,29,32,35,38-undecaen-4-yl]acetic acid [ACD/IUPAC Name]
[(1S,2E,4S,11E,13S,14E,16S,29E,32E,34S,35E,38E)-34-sec-Butyl-2,8,11,14,22,30,33,36,39-nonahydroxy-13-[(2R,3S)-3-hydroxy-2-butanyl]-27-oxido-5-oxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14. ;12.11.06,10.018,26.019,24]nonatriaconta-2,11,14,18(26),19,21,23,29,32,35,38-undecaen-4-yl]essigsäure [German] [ACD/IUPAC Name]
9,18-(Nitriloethanylylidenenitriloethanylylidenenitriloethanylylidenenitrilometheno)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indole-6-acetic acid, 1,2,3,5,6,9,10,12,17,18,21, 23a-dodecahydro-2,8,14,20,23,24,27,30,33-nonahydroxy-21-[(1R,2S)-2-hydroxy-1-methylpropyl]-29-(1-methylpropyl)-5-oxo-, 11-oxide, (6S,7E,9S,18S,19E,21S,22E,24E,27E,29S,30E,33E)- [ACD/Index Name]
Acide [(1S,2E,4S,11E,13S,14E,16S,29E,32E,34S,35E,38E)-34-sec-butyl-2,8,11,14,22,30,33,36,39-nonahydroxy-13-[(2R,3S)-3-hydroxy-2-butanyl]-5-oxo-27-oxydo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyc ;lo[14.12.11.06,10.018,26.019,24]nonatriaconta-2,11,14,18(26),19,21,23,29,32,35,38-undécaén-4-yl]acétique [French] [ACD/IUPAC Name]
ε-Amanitin [Wiki]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1371.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 217.5±3.0 kJ/mol
Flash Point: 783.2±37.1 °C
Index of Refraction: 1.748
Molar Refractivity: 217.1±0.5 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -8.48
ACD/LogD (pH 5.5): -11.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -14.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 399 Å2
Polarizability: 86.0±0.5 10-24cm3
Surface Tension: 78.2±7.0 dyne/cm
Molar Volume: 533.9±7.0 cm3

Click to predict properties on the Chemicalize site


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