ChemSpider 2D Image | KT5720 | C32H31N3O5

KT5720

  • Molecular FormulaC32H31N3O5
  • Average mass537.606 Da
  • Monoisotopic mass537.226379 Da
  • ChemSpider ID399960
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(15R,16S,18S)-16-Hydroxy-15-méthyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaène-16-carboxylate d'hexyle [French] [ACD/IUPAC Name]
108068-98-0 [RN]
58HV29I28S
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 6,7,8,9,16,17-hexahydro-7-hydroxy-6-methyl-15-oxo-, hexyl ester, (6R,7S,9S)- [ACD/Index Name]
Hexyl (15R,16S,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate [ACD/IUPAC Name]
Hexyl-(15R,16S,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-carboxylat [German] [ACD/IUPAC Name]
KT5720 [Wiki]
(9R,10S,12S)-2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid hexyl ester
(9S,10S,12R)-2,3,9,10,11,12-Hexahydro-10-hydroxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid hexyl ester
9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, hexyl ester, (9R,10R,12S)-rel-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS004395 [DBID]
AIDS-004395 [DBID]
KT 5720 [DBID]
  • Miscellaneous
    • Chemical Class:

      An organic heterooctacyclic compound that is 1<element>H</element>,1'<element>H</element>-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3 <stereo>S</stereo>)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2<stereo>R</stereo>,3<stereo>S</stereo>,5<stereo>S</stereo> product), and in which the 3 and 3' positions of the biindole moiet y have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2<element>H</element>-pyrrol-2-one. ChEBI CHEBI:85085

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

Density: 1.5±0.1 g/cm3
Boiling Point: 715.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.2±32.9 °C
Index of Refraction: 1.753
Molar Refractivity: 146.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20198.80
ACD/KOC (pH 5.5): 42008.60
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20198.27
ACD/KOC (pH 7.4): 42007.50
Polar Surface Area: 95 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 358.9±7.0 cm3

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