ChemSpider 2D Image | (4R)-N-[(6S,9R,10S,13R,16S,18S,18aS)-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]-4-[(6S,9S,12R,17a S)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]-7,9-dimethyl-1,6-dioxo-1,4,5,6-tetrahydro-3H-[1,4]oxazepino[6,5-a]phenox azine-12-carboxamide | C61H80N12O18

(4R)-N-[(6S,9R,10S,13R,16S,18S,18aS)-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]-4-[(6S,9S,12R,17a S)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]-7,9-dimethyl-1,6-dioxo-1,4,5,6-tetrahydro-3H-[1,4]oxazepino[6,5-a]phenox azine-12-carboxamide

  • Molecular FormulaC61H80N12O18
  • Average mass1269.358 Da
  • Monoisotopic mass1268.571411 Da
  • ChemSpider ID76791867

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(4R)-N-[(6S,9R,10S,13R,16S,18S,18aS)-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]-4-[(6S,9S,12R,17a S)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]-7,9-dimethyl-1,6-dioxo-1,4,5,6-tetrahydro-3H-[1,4]oxazepino[6,5-a]phenox azin-12-carboxamid [German] [ACD/IUPAC Name]
(4R)-N-[(6S,9R,10S,13R,16S,18S,18aS)-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]-4-[(6S,9S,12R,17a S)-12-isopropyl-2,5,6-trimethyl-1,4,7,10,13,16-hexaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]-7,9-dimethyl-1,6-dioxo-1,4,5,6-tetrahydro-3H-[1,4]oxazepino[6,5-a]phenox azine-12-carboxamide [ACD/IUPAC Name]
(4R)-N-[(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]-4-[(6S,9S,12R,17a S)-12-isopropyl-2,5,6-triméthyl-1,4,7,10,13,16-hexaoxohexadécahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadécin-9-yl]-7,9-diméthyl-1,6-dioxo-1,4,5,6-tétrahydro-3H-[1,4]oxazépino[6,5-a]phénox azine-12-carboxamide [French] [ACD/IUPAC Name]
3H-[1,4]Oxazepino[6,5-a]phenoxazine-12-carboxamide, N-[(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][1,4,7,1 0,13]oxatetraazacyclohexadecin-10-yl]-4-[(6S,9S,12R,17aS)-hexadecahydro-2,5,6-trimethyl-12-(1-methylethyl)-1,4,7,10,13,16-hexaoxo-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-9-yl]-1,4,5,6-te trahydro-7,9-dimethyl-1,6-dioxo-, (4R)- [ACD/Index Name]
Actinomycin Y6

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1453.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 233.1±3.0 kJ/mol
Flash Point: 833.1±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 319.5±0.5 cm3
#H bond acceptors: 30
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -5.55
ACD/LogD (pH 5.5): -5.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 379 Å2
Polarizability: 126.7±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 839.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement