ChemSpider 2D Image | (4Z,6Z,8R,9R,10Z,12R,13S,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-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 | C29H40N2O9

(4Z,6Z,8R,9R,10Z,12R,13S,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-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 FormulaC29H40N2O9
  • Average mass560.636 Da
  • Monoisotopic mass560.273376 Da
  • ChemSpider ID53795586

  • 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

(4Z,6Z,8R,9R,10Z,12R,13S,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-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,8R,9R,10Z,12R,13S,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-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]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, (4Z,6Z,8R,9R,10Z,12R,13S,14R,16R)- [ACD/Index Name]
Carbamate de (4Z,6Z,8R,9R,10Z,12R,13S,14R,16R)-13-hydroxy-8,14,19-triméthoxy-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,16R)-13-Hydroxy-8,14,19-trimethoxy-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]
(8R,9R,12R,13S,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-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]
30562-34-6 [RN]
AC-6794
Geldanamycin [Wiki]
MFCD00274570 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 783.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.2 mmHg at 25°C
    Enthalpy of Vaporization: 130.0±6.0 kJ/mol
    Flash Point: 427.9±32.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 146.8±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.83
    ACD/KOC (pH 5.5): 450.81
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 32.81
    ACD/KOC (pH 7.4): 412.88
    Polar Surface Area: 163 Å2
    Polarizability: 58.2±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 454.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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