ChemSpider 2D Image | (8S,9S,12S,13R,14S,16R)-19-Formyl-13,20,22-trihydroxy-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 | C29H40N2O9

(8S,9S,12S,13R,14S,16R)-19-Formyl-13,20,22-trihydroxy-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 FormulaC29H40N2O9
  • Average mass560.636 Da
  • Monoisotopic mass560.273376 Da
  • ChemSpider ID9960977

  • 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

(8S,9S,12S,13R,14S,16R)-19-Formyl-13,20,22-trihydroxy-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]
(8S,9S,12S,13R,14S,16R)-19-Formyl-13,20,22-trihydroxy-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-hexaene-19-carboxaldehyde, 9-[(aminocarbonyl)oxy]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-, (8S,9S,12S,13R,14S,16R)- [ACD/Index Name]
Carbamate de (8S,9S,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-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]
E'17-formyl-17-demethoxy-18-O,-21-O-dihydrogeldanamycin'

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

Density: 1.3±0.1 g/cm3
Boiling Point: 772.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 421.0±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 327.81
ACD/KOC (pH 5.5): 2198.77
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.00
ACD/KOC (pH 7.4): 2059.19
Polar Surface Area: 178 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 438.9±5.0 cm3

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