ChemSpider 2D Image | (2R)-2-Hydroxy-2-[(6S,9S,12R,17aS)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]ethyl 2-amino-9-{[(6S,9R,10S,13R,16S,18S,18 aS)-18-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]carbamoyl}-4,6-dimethyl-3-oxo-3H-phenoxazine-1-carb oxylate | C61H84N12O18

(2R)-2-Hydroxy-2-[(6S,9S,12R,17aS)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]ethyl 2-amino-9-{[(6S,9R,10S,13R,16S,18S,18 aS)-18-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]carbamoyl}-4,6-dimethyl-3-oxo-3H-phenoxazine-1-carb oxylate

  • Molecular FormulaC61H84N12O18
  • Average mass1273.389 Da
  • Monoisotopic mass1272.602661 Da
  • ChemSpider ID24710217

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-Hydroxy-2-[(6S,9S,12R,17aS)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]ethyl 2-amino-9-{[(6S,9R,10S,13R,16S,18S,18 aS)-18-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]carbamoyl}-4,6-dimethyl-3-oxo-3H-phenoxazine-1-carb oxylate [ACD/IUPAC Name]
(2R)-2-Hydroxy-2-[(6S,9S,12R,17aS)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]ethyl-2-amino-9-{[(6S,9R,10S,13R,16S,18S,18 aS)-18-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]carbamoyl}-4,6-dimethyl-3-oxo-3H-phenoxazin-1-carbo xylat [German] [ACD/IUPAC Name]
2-Amino-9-{[(6S,9R,10S,13R,16S,18S,18aS)-18-hydroxy-6,13-diisopropyl-2,5,9,16-tétraméthyl-1,4,7,11,14-pentaoxohexadécahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatétraazacyclohexadécin-10-yl]carbamoyl}-4,6 -diméthyl-3-oxo-3H-phénoxazine-1-carboxylate de (2R)-2-hydroxy-2-[(6S,9S,12R,17aS)-12-isopropyl-2,5,6-triméthyl-1,4,7,10,13-pentaoxohexadécahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadécin- 9-yl]éthyle [French] [ACD/IUPAC Name]
3H-Phenoxazine-1-carboxylic acid, 2-amino-9-[[[(6S,9R,10S,13R,16S,18S,18aS)-hexadecahydro-18-hydroxy-2,5,9,16-tetramethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxa tetraazacyclohexadecin-10-yl]amino]carbonyl]-4,6-dimethyl-3-oxo-, (2R)-2-[(6S,9S,12R,17aS)-hexadecahydro-2,5,6-trimethyl-12-(1-methylethyl)-1,4,7,10,13-pentaoxo-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazac yclopentadecin-9-yl]-2-hydroxyethyl ester [ACD/Index Name]
Actinomycin G6
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503854/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1440.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 230.5±3.0 kJ/mol
Flash Point: 824.9±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 320.9±0.5 cm3
#H bond acceptors: 30
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -5.07
ACD/LogD (pH 5.5): -3.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 396 Å2
Polarizability: 127.2±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 859.9±7.0 cm3

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