ChemSpider 2D Image | IPI-493 | C28H39N3O8

IPI-493

  • Molecular FormulaC28H39N3O8
  • Average mass545.625 Da
  • Monoisotopic mass545.273743 Da
  • ChemSpider ID23205914

  • 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)-19-Amino-13-hydroxy-8,14-dimethoxy-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,16R)-19-Amino-13-hydroxy-8,14-dimethoxy-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, 19-amino-9-[(aminocarbonyl)oxy]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)- [ACD/Index Name]
64202-81-9 [RN]
Carbamate de (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-diméthoxy-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]
IPI-493
SLQ1AJG3VB
17-Amino Geldanamycin
17-Amino-17-demethoxygeldanamycin
17-Aminogeldanamycin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 777.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.0±6.0 kJ/mol
Flash Point: 424.2±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 144.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.70
ACD/KOC (pH 5.5): 226.61
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.31
ACD/KOC (pH 7.4): 220.09
Polar Surface Area: 180 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 435.9±5.0 cm3

Click to predict properties on the Chemicalize site


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