ChemSpider 2D Image | 17-(1-Azetidinyl)-17-demethoxygeldanamycin | C31H43N3O8

17-(1-Azetidinyl)-17-demethoxygeldanamycin

  • Molecular FormulaC31H43N3O8
  • Average mass585.688 Da
  • Monoisotopic mass585.304993 Da
  • ChemSpider ID23206101

  • 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-(1-Azetidinyl)-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-(1-Azetidinyl)-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]
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-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
155630-40-3 [RN]
17-(1-Azetidinyl)-17-demethoxygeldanamycin
2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-19-(1-azetidinyl)-13-hydroxy-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)-19-(1-azétidinyl)-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]
Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-azetidin-1-yl-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL433670/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 799.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.4±6.0 kJ/mol
Flash Point: 437.1±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 156.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.69
ACD/KOC (pH 5.5): 602.24
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.06
ACD/KOC (pH 7.4): 583.93
Polar Surface Area: 157 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 468.0±5.0 cm3

Click to predict properties on the Chemicalize site


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