ChemSpider 2D Image | bengamide B | C32H58N2O8

bengamide B

  • Molecular FormulaC32H58N2O8
  • Average mass598.812 Da
  • Monoisotopic mass598.419312 Da
  • ChemSpider ID4948065

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,6S)-1-Methyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepanyl myristate [ACD/IUPAC Name]
(3S,6S)-1-Methyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepanylmyristat [German] [ACD/IUPAC Name]
(3S,6S)-1-Methyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino}azepan-3-yl myristate (non-preferred name)
bengamide B
Myristate de (3S,6S)-1-méthyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-méthoxy-8-méthyl-6-nonenoyl]amino}-3-azépanyle [French] [ACD/IUPAC Name]
(3S,6S)-1-METHYL-7-OXO-6-[(2R,3R,4S,5R,6E)-3,4,5-TRIHYDROXY-2-METHOXY-8-METHYLNON-6-ENAMIDO]AZEPAN-3-YL TETRADECANOATE
(3S,6S)-1-methyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino}azepan-3-yl tetradecanoate (non-preferred name)
[104947-69-5] [RN]
104947-69-5 [RN]
6-((4S,2R,3R,5R)-3,4,5-Trihydroxy-2-methoxy-8-methylnon-6-enoylamino)(3S,6S)-1-methyl-7-oxoazaperhydroepin-3-yl tetradecanoate
More...

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

AIDS109671 [DBID]
AIDS-109671 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 5273
      Cytokine and NF-kB Signaling Tocris Bioscience 5273
      NF-kB/IkB Tocris Bioscience 5273
      Potent inhibitor of NF-?B activation Tocris Bioscience 5273
      Potent inhibitor of NF-?B activation (IC50 = 85 nM); decreases I?B? phosphorylation. Attenuates LPS-induced nitric oxide production and expression of TNF-?, IL-6 and MCP. Suppresses proliferation of H eLa and HCT116 cells. Anti-inflammatory and antitumor. Tocris Bioscience 5273
      Potent inhibitor of NF-?B activation (IC50 = 85 nM); decreases I?B? phosphorylation. Attenuates LPS-induced nitric oxide production and expression of TNF-?, IL-6 and MCP. Suppresses proliferation of HeLa and HCT116 cells. Anti-inflammatory and antitumor. Tocris Bioscience 5273
      Potent inhibitor of NF-kappaB activation Tocris Bioscience 5273
      Potent inhibitor of NF-kappaB activation (IC50 = 85 nM); decreases IkappaBalpha phosphorylation. Attenuates LPS-induced nitric oxide production and expression of TNF-alpha, IL-6 and MCP. Suppresses proliferation of HeLa and HCT116 cells. Anti-inflammatory and antitumor. Tocris Bioscience 5273
      Signal Transduction Tocris Bioscience 5273

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

Density: 1.1±0.1 g/cm3
Boiling Point: 774.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.4±6.0 kJ/mol
Flash Point: 421.9±32.9 °C
Index of Refraction: 1.521
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13283.08
ACD/KOC (pH 5.5): 31120.41
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13282.92
ACD/KOC (pH 7.4): 31120.04
Polar Surface Area: 146 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 538.0±5.0 cm3

Click to predict properties on the Chemicalize site


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