ChemSpider 2D Image | (4Z,6Z,8S,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-Trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate | C30H42N2O8

(4Z,6Z,8S,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-Trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

  • Molecular FormulaC30H42N2O8
  • Average mass558.663 Da
  • Monoisotopic mass558.294128 Da
  • ChemSpider ID44211343

  • 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,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-Trimethoxy-4,8,10,12,16-pentamethyl-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,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-Trimethoxy-4,8,10,12,16-pentamethyl-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]-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-, (4Z,6Z,8S,9R,10Z,12S,13R,14S,16S,17R)- [ACD/Index Name]
Carbamate de (4Z,6Z,8S,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-triméthoxy-4,8,10,12,16-pentaméthyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaén-9-yle [French] [ACD/IUPAC Name]
[73341-72-7] [RN]
73341-72-7 [RN]
Macbecin I
OL9055000
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ansamycin antibiotic compound that inhibits Hsp90 activity (IC50 = 2 ?M) by binding to the ATP-binding site. Exhibits antitumor and cytocidal activities (IC50 ~ 0.4 ?M) by causing degradation of key oncogenic client proteins such as ErbB2 and cRaf1. Displays higher affinity and potency than geldanamycin (Cat. No. 1368). Tocris Bioscience 3061
      Cell Biology Tocris Bioscience 3061
      Heat Shock Proteins Tocris Bioscience 3061
      Signal Transduction Tocris Bioscience 3061

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

Density: 1.2±0.1 g/cm3
Boiling Point: 736.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 399.0±32.9 °C
Index of Refraction: 1.546
Molar Refractivity: 150.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.48
ACD/KOC (pH 5.5): 2358.27
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.50
ACD/KOC (pH 7.4): 2227.91
Polar Surface Area: 143 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 474.1±5.0 cm3

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