ChemSpider 2D Image | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-Amino-2-hydroxypropyl)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 | C31H46N4O9

(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-Amino-2-hydroxypropyl)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

  • Molecular FormulaC31H46N4O9
  • Average mass618.718 Da
  • Monoisotopic mass618.326477 Da
  • ChemSpider ID23157143

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 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-[(3-Amino-2-hydroxypropyl)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-[(3-Amino-2-hydroxypropyl)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, 9-[(aminocarbonyl)oxy]-19-[(3-amino-2-hydroxypropyl)amino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R, 14S,16R)- [ACD/Index Name]
2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-19-[(3-amino-2-hydroxypropyl)amino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-
Carbamate de (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(3-amino-2-hydroxypropyl)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]
Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-(3-amino-2-hydroxy-propylamino)-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/CHEMBL434022/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 880.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.4±6.0 kJ/mol
Flash Point: 486.4±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.27
Polar Surface Area: 213 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 489.2±5.0 cm3

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