ChemSpider 2D Image | Herbimycin A | C30H42N2O9

Herbimycin A

  • Molecular FormulaC30H42N2O9
  • Average mass574.662 Da
  • Monoisotopic mass574.289001 Da
  • ChemSpider ID10272738
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


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

Herbimycin A
(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate [ACD/IUPAC Name]
(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-ylcarbamat [German] [ACD/IUPAC Name]
2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)- [ACD/Index Name]
Carbamate de (4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-tétraméthoxy-4,10,12,16-tétraméthyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaén-9-yle [French] [ACD/IUPAC Name]
herbimycin [Wiki]
(15R)-17-demethoxy-15-methoxy-11-O-methyl-geldanamycin
[70563-58-5]
17-demethoxy-15R-methoxy-11-O-methyl-geldanamycin
70563-58-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H6649_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. ChEBI CHEBI:5674
    • Bio Activity:

      Ansamycin antibiotic that acts as a Src family kinase inhibitor. Binds to the SH domain and inhibits the activity of p60v-src and p210BCR-ABL. Exhibits antiangiogenic activity in endothelial cells in vitro. Also inhibits Hsp90 and impairs recovery from heat shock. Tocris Bioscience 1629
      Ansamycin antibiotic that acts as a Src family kinase inhibitor. Binds to the SH domain and inhibits the activity of p60v-src and p210BCR-ABL. Exhibits antiangiogenic activity in endothelial cells in vitro. Also inhibits Hsp90 and impairs recovery from heat shock. Tocris Bioscience 1629
      Src family kinase inhibitor. Also Hsp90 inhibitor Tocris Bioscience 1629

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

Density: 1.2±0.1 g/cm3
Boiling Point: 752.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 408.8±32.9 °C
Index of Refraction: 1.545
Molar Refractivity: 151.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.58
ACD/KOC (pH 5.5): 672.02
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 58.56
ACD/KOC (pH 7.4): 628.83
Polar Surface Area: 152 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 480.0±5.0 cm3

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