ChemSpider 2D Image | (8S,9S,12S,13R,14S,16R)-19-(Allylamino)-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 | C31H43N3O8

(8S,9S,12S,13R,14S,16R)-19-(Allylamino)-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

  • Molecular FormulaC31H43N3O8
  • Average mass585.688 Da
  • Monoisotopic mass585.304993 Da
  • ChemSpider ID4944482
  • 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-(Allylamino)-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]
(8S,9S,12S,13R,14S,16R)-19-(Allylamino)-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, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(2-propen-1-ylamino)-, (8S,9S,12S,13R,14S,16R)- [ACD/Index Name]
Carbamate de (8S,9S,12S,13R,14S,16R)-19-(allylamino)-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]
17-(Allylamino)-17-demethoxygeldanamycin
17-(Allylamino)geldanamycin
17AAG
17-Demethoxy-17-allylamino geldanamycin
75747-14-7 [RN]
AAG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17-AAG [DBID]
CP 127374 [DBID]
KOS-953 [DBID]
NSC 330507 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 797.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.2±6.0 kJ/mol
Flash Point: 436.3±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 157.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.76
ACD/KOC (pH 5.5): 883.97
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.20
ACD/KOC (pH 7.4): 859.29
Polar Surface Area: 166 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 483.3±5.0 cm3

Click to predict properties on the Chemicalize site






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