ChemSpider 2D Image | Chaetocin | C30H28N6O6S4

Chaetocin

  • Molecular FormulaC30H28N6O6S4
  • Average mass696.840 Da
  • Monoisotopic mass696.095337 Da
  • ChemSpider ID9832425

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(+)-chaetocin
(1S,1'S,3R,3'R,11R,11'R,14S,14'S)-14,14'-Bis(hydroxymethyl)-18,18'-dimethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecan)-4,4',6,6',8,8'-hexaen-13,13',17,17'- ;tetron [German] [ACD/IUPAC Name]
(1S,1'S,3R,3'R,11R,11'R,14S,14'S)-14,14'-Bis(hydroxymethyl)-18,18'-dimethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecane)-4,4',6,6',8,8'-hexaene-13,13',17,17 ;'-tetrone [ACD/IUPAC Name]
(1S,1'S,3R,3'R,11R,11'R,14S,14'S)-14,14'-Bis(hydroxyméthyl)-18,18'-diméthyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadécane)-4,4',6,6',8,8'-hexaène-13,13',17,17 ;'-tétrone [French] [ACD/IUPAC Name]
28097-03-2 [RN]
Chaetocin
(3S,3'S,6R,6'R,14R,14'R,16S,16'S)-3,3'-bis(hydroxymethyl)-2,2'-dimethyl-2,2',3,3',6,6',7,7'-octahydro-1H,1'H-[14,14'-bi(3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole)]-1,1',4,4'(15H,15'H)-tet
[28097-03-2] [RN]
2,2',3S,3'S,5aR,5'aR,6,6'-octahydro-3,3'-bis(hydroxymethyl)-2,2'-dimethyl-[10bR,10'bR(11aS,11'aS)-bi-3,11a-epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole]-1,1',4,4'-tetrone
chaetocin a
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1415]
      Enzymes Tocris Bioscience 4504
      Enzymes/Transferase/Histone methyltransferase (HMTs) Hello Bio [HB1415]
      Histone methyltransferase SUV39H1 inhibitor (IC50 = 0.8 ?M). Induces apoptosis in myeloma cell lines in vitro; exhibits antiproliferative activity in a mouse myeloma model in vivo. Tocris Bioscience 4504
      Histone methyltransferase SUV39H1 inhibitor (IC50 = 0.8 muM). Induces apoptosis in myeloma cell lines in vitro; exhibits antiproliferative activity in a mouse myeloma model in vivo. Tocris Bioscience 4504
      Lysine Methyltransferases Tocris Bioscience 4504
      Potent histone methyltransferase SUV39H1 inhibitor Hello Bio [HB1415]
      Potent histone methyltransferase SUV39H1 inhibitor (IC<sub>50</sub> = 0.8 &micro;M). Induces reactive oxygen species. Shows apoptotic and anti-cancer actions. Hello Bio [HB1415]
      SUV39H1 inhibitor Tocris Bioscience 4504
      Transferases Tocris Bioscience 4504

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.930
Molar Refractivity: 176.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.02
ACD/KOC (pH 5.5): 604.99
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.05
ACD/KOC (pH 7.4): 605.24
Polar Surface Area: 247 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 131.8±5.0 dyne/cm
Molar Volume: 371.6±5.0 cm3

Click to predict properties on the Chemicalize site


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