ChemSpider 2D Image | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,19,20,22-Tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate | C28H40N2O9

(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,19,20,22-Tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate

  • Molecular FormulaC28H40N2O9
  • Average mass548.625 Da
  • Monoisotopic mass548.273376 Da
  • ChemSpider ID23304430

  • 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

(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,19,20,22-Tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate [ACD/IUPAC Name]
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,19,20,22-Tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-ylcarbamat [German] [ACD/IUPAC Name]
2-Azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-3-one, 9-[(aminocarbonyl)oxy]-13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)- [ACD/Index Name]
Carbamate de (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,19,20,22-tétrahydroxy-8,14-diméthoxy-4,10,12,16-tétraméthyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaén-9-yle [French] [ACD/IUPAC Name]
17-O-demethylgeldanamycin hydroquinone
carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 816.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 447.8±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.05
ACD/KOC (pH 5.5): 308.08
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.89
ACD/KOC (pH 7.4): 305.75
Polar Surface Area: 181 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 423.2±5.0 cm3

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