ChemSpider 2D Image | Ethyl N-{[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetoxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]t riaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methyl}-L-phenylalaninate | C49H62N2O14

Ethyl N-{[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetoxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]t riaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methyl}-L-phenylalaninate

  • Molecular FormulaC49H62N2O14
  • Average mass903.022 Da
  • Monoisotopic mass902.420105 Da
  • ChemSpider ID58928205

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Ethyl N-{[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetoxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]t riaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methyl}-L-phenylalaninate [ACD/IUPAC Name]
Ethyl-N-{[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetoxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]t riaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-1,2-dihydro-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxy[1,11,13]pentad ecatrienoimino)naphtho[2,1-b]furan-8-yl]methyl]-, ethyl ester [ACD/Index Name]
N-{[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-Acétoxy-2,15,17,27,29-pentahydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23-dioxo-8,30-dioxa-24-azatétracyclo[23.3.1.14,7.05,28]triacon ta-1(29),2,4,9,19,21,25,27-octaén-26-yl]méthyl}-L-phénylalaninate d'éthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 981.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.8±3.0 kJ/mol
Flash Point: 547.3±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 241.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 318.26
ACD/KOC (pH 5.5): 1529.32
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 7.76
ACD/KOC (pH 7.4): 37.29
Polar Surface Area: 240 Å2
Polarizability: 95.6±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 677.7±5.0 cm3

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