ChemSpider 2D Image | (1S,4S,8R,10S,13S,16S,34S)-4-(2-Amino-2-oxoethyl)-34-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thionia-3,6,12,15,25,29,32,35,38-nonaazapenta cyclo[14.12.11.0~6,10~.0~18,26~.0~19,24~]nonatriaconta-18(26),19,21,23-tetraen-27-olate | C39H54N10O14S

(1S,4S,8R,10S,13S,16S,34S)-4-(2-Amino-2-oxoethyl)-34-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thionia-3,6,12,15,25,29,32,35,38-nonaazapenta cyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-27-olate

  • Molecular FormulaC39H54N10O14S
  • Average mass918.970 Da
  • Monoisotopic mass918.354187 Da
  • ChemSpider ID34990100

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,4S,8R,10S,13S,16S,34S)-4-(2-Amino-2-oxoethyl)-34-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thionia-3,6,12,15,25,29,32,35,38-nonaazapenta ;cyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-27-olat [German] [ACD/IUPAC Name]
(1S,4S,8R,10S,13S,16S,34S)-4-(2-Amino-2-oxoethyl)-34-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thionia-3,6,12,15,25,29,32,35,38-nonaazapenta ;cyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-27-olate [ACD/IUPAC Name]
(1S,4S,8R,10S,13S,16S,34S)-4-(2-Amino-2-oxoéthyl)-34-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thionia-3,6,12,15,25,29,32,35,38-nonaazapenta ;cyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tétraén-27-olate [French] [ACD/IUPAC Name]
9,18-(Iminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indolium, 6-(2-amino-2-oxoethyl)-21-[(1R,2R)-2,3-dihydroxy-1-methylpropyl]-1,2,3, 5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-2,11,14-trihydroxy-29-[(1S)-1-methylpropyl]-5,8,20,23,24,27,30,33-octaoxo-, inner salt, (2R,6S,9S,18S,21S,23aS,29S)- [ACD/Index Name]
UNII-E04K0QZ999
α-Amanitin

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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 224.6±0.4 cm3
#H bond acceptors: 24
#H bond donors: 15
#Freely Rotating Bonds: 12
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 387 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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