ChemSpider 2D Image | Trypanothione | C27H49N9O10S2

Trypanothione

  • Molecular FormulaC27H49N9O10S2
  • Average mass723.862 Da
  • Monoisotopic mass723.304382 Da
  • ChemSpider ID396023
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S,7R,26R,31S)-2,31-Diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontan-1,32-disäure [German] [ACD/IUPAC Name]
(2S,7R,26R,31S)-2,31-Diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid [ACD/IUPAC Name]
Acide (2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylméthyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioïque [French] [ACD/IUPAC Name]
Trypanothione [Wiki]
(2S)-2-amino-4-{[(1R)-1-[({[3-({4-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyethylidene)amino]butyl}amino)propyl]-C-hydroxycarboni
(2S)-2-amino-4-{[(1R)-1-[({[3-({4-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyethylidene)amino]butyl}amino)propyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]
(2S,7R,26R,31S)-2,31-diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
96304-42-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:17842 [DBID]
DXA [DBID]
TSH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1235.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 198.9±6.0 kJ/mol
Flash Point: 700.9±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 178.3±0.3 cm3
#H bond acceptors: 19
#H bond donors: 13
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -6.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 391 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 544.9±3.0 cm3

Click to predict properties on the Chemicalize site





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