ChemSpider 2D Image | (4Z,6Z,8S,9S,10Z,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 | C30H42N2O9

(4Z,6Z,8S,9S,10Z,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

  • Molecular FormulaC30H42N2O9
  • Average mass574.662 Da
  • Monoisotopic mass574.289001 Da
  • ChemSpider ID28651181

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4Z,6Z,8S,9S,10Z,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]
(4Z,6Z,8S,9S,10Z,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-, (4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)- [ACD/Index Name]
Carbamate de (4Z,6Z,8S,9S,10Z,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]
(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]
(4Z,6E,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
[70563-58-5] [RN]
148-24-3 [RN]
17-demethoxy-15R-methoxy-11-O-methyl-geldanamycin
70563-58-5 [RN]
More...
  • 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 https://www.ebi.ac.uk/chebi/searchId.do?chebiId=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
      Enzymes Tocris Bioscience 1629
      Kinases Tocris Bioscience 1629
      Src Family Kinases Tocris Bioscience 1629

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

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

Click to predict properties on the Chemicalize site


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