ChemSpider 2D Image | [(1R,4S,8R,10S,13S,16S,27S,34S)-34-[(2S)-2-Butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-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 | C39H53N9O15S

[(1R,4S,8R,10S,13S,16S,27S,34S)-34-[(2S)-2-Butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-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 FormulaC39H53N9O15S
  • Average mass919.954 Da
  • Monoisotopic mass919.338196 Da
  • ChemSpider ID115284640

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

[(1R,4S,8R,10S,13S,16S,27S,34S)-34-[(2S)-2-Butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-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]
[(1R,4S,8R,10S,13S,16S,27S,34S)-34-[(2S)-2-Butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-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-[(1R,2R)-2,3-dihydroxy-1-methylpropyl]-1,2,3,5,6,7,8,9,1 0,12,17,18,19,20,21,22,23,23a-octadecahydro-2,14-dihydroxy-29-[(1S)-1-methylpropyl]-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide, (2R,6S,9R,11S,18S,21S,23aS,29S)- [ACD/Index Name]
Acide [(1R,4S,8R,10S,13S,16S,27S,34S)-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-oxydo-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]
??-Amanitin
2-[(1R,4S,8R,10S,13S,16S,27S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
21150-22-1 [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: 1599.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 261.9±3.0 kJ/mol
Flash Point: 921.2±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 222.5±0.4 cm3
#H bond acceptors: 24
#H bond donors: 13
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -8.19
ACD/LogD (pH 5.5): -8.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 394 Å2
Polarizability: 88.2±0.5 10-24cm3
Surface Tension: 99.8±5.0 dyne/cm
Molar Volume: 578.5±5.0 cm3

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