ChemSpider 2D Image | Ethyl {[(1R,2R)-4-{(1E)-2-[(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]oc tacos-18-en-12-yl]-1-propen-1-yl}-2-methoxycyclohexyl]oxy}acetate | C47H75NO14

Ethyl {[(1R,2R)-4-{(1E)-2-[(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]oc tacos-18-en-12-yl]-1-propen-1-yl}-2-methoxycyclohexyl]oxy}acetate

  • Molecular FormulaC47H75NO14
  • Average mass878.097 Da
  • Monoisotopic mass877.518738 Da
  • ChemSpider ID58139768

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 14 defined stereocentres

More details:

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

{[(1R,2R)-4-{(1E)-2-[(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-Éthyl-1,14-dihydroxy-23,25-diméthoxy-13,19,21,27-tétraméthyl-2,3,10,16-tétraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos- 18-én-12-yl]-1-propén-1-yl}-2-méthoxycyclohexyl]oxy}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(1R,2R)-4-[(1E)-2-[(3S,4R,5S,8R,9Z,12S,14S,15R,16S,18R,19R,26aS)-8-ethyl-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,1 2,18-tetramethyl-1,7,20,21-tetraoxo-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosin-3-yl]-1-propen-1-yl]-2-methoxycyclohexyl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[(1R,2R)-4-{(1E)-2-[(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]oc tacos-18-en-12-yl]-1-propen-1-yl}-2-methoxycyclohexyl]oxy}acetate [ACD/IUPAC Name]
Ethyl-{[(1R,2R)-4-{(1E)-2-[(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]oc tacos-18-en-12-yl]-1-propen-1-yl}-2-methoxycyclohexyl]oxy}acetat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 911.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.5±6.0 kJ/mol
Flash Point: 505.1±37.1 °C
Index of Refraction: 1.537
Molar Refractivity: 230.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4671.13
ACD/KOC (pH 5.5): 14728.58
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4658.52
ACD/KOC (pH 7.4): 14688.80
Polar Surface Area: 194 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 737.0±5.0 cm3

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