ChemSpider 2D Image | thiocoraline | C48H56N10O12S6

thiocoraline

  • Molecular FormulaC48H56N10O12S6
  • Average mass1157.408 Da
  • Monoisotopic mass1156.240356 Da
  • ChemSpider ID8030716

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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173046-02-1 [RN]
2-Quinolinecarboxamide, N,N'-[(1R,7S,11S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis[(methylthio)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]tri acontane-7,20-diyl]bis[3-hydroxy- [ACD/Index Name]
2-quinolinecarboxamide, N,N'-[(1R,7S,11S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis[(methylthio)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl]bis[3-hydroxy-
N,N'-{(1R,7S,11S,14R,20S,24S)-2,12,15,25-Tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7,20-diyl}bi s(3-hydroxy-2-chinolincarboxamid) [German] [ACD/IUPAC Name]
N,N'-{(1R,7S,11S,14R,20S,24S)-2,12,15,25-Tétraméthyl-11,24-bis[(méthylsulfanyl)méthyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tétrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl}b is(3-hydroxy-2-quinoléinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-{(1R,7S,11S,14R,20S,24S)-2,12,15,25-Tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl}b is(3-hydroxy-2-quinolinecarboxamide) [ACD/IUPAC Name]
N,N'-{(1R,7S,11S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl}bis(3-hydroxyquinoline-2-carboxamide)
thiocoraline
3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
N-[(3-hydroxy-2-quinolinyl)carbonyl]-D-cysteinylglycyl-N-methyl-L-cysteinyl-N,S-dimethyl-L-cysteine bimol. (4→1′),(4′→1)-bis(thiolactone), cyclic (3→3′)-disulfide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 1499.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 239.3±3.0 kJ/mol
Flash Point: 860.7±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 299.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.82
ACD/KOC (pH 5.5): 282.60
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 53.87
Polar Surface Area: 450 Å2
Polarizability: 118.7±0.5 10-24cm3
Surface Tension: 93.3±5.0 dyne/cm
Molar Volume: 747.8±5.0 cm3

Click to predict properties on the Chemicalize site


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