ChemSpider 2D Image | Methyl (15S,16R)-10,23-bis[(ethylsulfanyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1~15,18~.0~2,6~.0~7,27~.0~8,13~.0~19,26~.0~20,25~]octacosa-1,6,8,10,12,20,22,24,26-n onaene-16-carboxylate | C33H33N3O5S2

Methyl (15S,16R)-10,23-bis[(ethylsulfanyl)methyl]-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-n onaene-16-carboxylate

  • Molecular FormulaC33H33N3O5S2
  • Average mass615.762 Da
  • Monoisotopic mass615.186157 Da
  • ChemSpider ID9796185

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(15S,16R)-10,23-Bis[(éthylsulfanyl)méthyl]-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 de méthyle [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 2,13-bis[(ethylthio)methyl]-6,7,8,9,16,17-hexahydro-7-hydroxy-6-methyl-15-oxo-, methyl ester, (6S,7R)- [ACD/Index Name]
Methyl (15S,16R)-10,23-bis[(ethylsulfanyl)methyl]-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-n
 onaene-16-carboxylate [ACD/IUPAC Name]
Methyl-(15S,16R)-10,23-bis[(ethylsulfanyl)methyl]-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-n
 onaen-16-carboxylat [German] [ACD/IUPAC Name]
[156177-65-0] [RN]
156177-65-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL299496/
Methyl (15S,16R)-10,23-bis(ethylsulfanylmethyl)-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(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
methyl 10,23-di(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-(15S,16R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate

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

CCRIS 4693 [DBID]
CEP 1347 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Inhibitor of c-jun N-terminal kinase (JNK) signaling. Rescues motor neurons undergoing apoptosis (EC50 = 20 nM). Blocks A?-induced cortical neuron apoptosis (EC50 ~51 nM). Does not inhibit ERK1 activi ty. Neuroprotective. Tocris Bioscience 4924
      Inhibitor of JNK signaling Tocris Bioscience 4924

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 786.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 429.7±32.9 °C
Index of Refraction: 1.766
Molar Refractivity: 166.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8426.73
ACD/KOC (pH 5.5): 22468.64
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8426.49
ACD/KOC (pH 7.4): 22468.00
Polar Surface Area: 145 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 402.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement