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ChemSpider 2D Image | (1S,18S,20S,23S,28S,34R)-28-(2,3-Dihydroxy-2-methylpropyl)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0~3,11~.0~4,9~.0~16,20~]hexatri
aconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone | C35H48N8O11S

(1S,18S,20S,23S,28S,34R)-28-(2,3-Dihydroxy-2-methylpropyl)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatri aconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone

  • Molecular FormulaC35H48N8O11S
  • Average mass788.868 Da
  • Monoisotopic mass788.316345 Da
  • ChemSpider ID64860001
  • defined stereocentres - 6 of 10 defined stereocentres


More details:






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

(1S,18S,20S,23S,28S,34R)-28-(2,3-Dihydroxy-2-methylpropyl)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatri aconta-3(11),4,6,8-tetraen-15,21,24,26,29,32,35-hepton [German] [ACD/IUPAC Name]
(1S,18S,20S,23S,28S,34R)-28-(2,3-Dihydroxy-2-methylpropyl)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatri aconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone [ACD/IUPAC Name]
(1S,18S,20S,23S,28S,34R)-28-(2,3-Dihydroxy-2-méthylpropyl)-18-hydroxy-34-[(1S)-1-hydroxyéthyl]-23,31-diméthyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatri aconta-3(11),4,6,8-tétraène-15,21,24,26,29,32,35-heptone [French] [ACD/IUPAC Name]
18,9-(Iminoethanoiminoethanoiminoethanoiminomethano)-17H-pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indole-4,7,19,22,25,28,31(18H)-heptone, 29-(2,3-dihydroxy-2-methylpropyl)-1,2,3, 3a,5,6,8,9,10,15-decahydro-2-hydroxy-23-[(1S)-1-hydroxyethyl]-6,26-dimethyl-, (2S,3aS,6S,9S,23R,29S)- [ACD/Index Name]
17466-45-4 [RN]
MFCD03427567
phalloidin [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 1370.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 217.3±3.0 kJ/mol
Flash Point: 782.6±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 197.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -5.75
ACD/LogD (pH 5.5): -4.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 317 Å2
Polarizability: 78.4±0.5 10-24cm3
Surface Tension: 87.1±5.0 dyne/cm
Molar Volume: 521.1±5.0 cm3

Click to predict properties on the Chemicalize site






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