ChemSpider 2D Image | (1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl (2xi)-3,4,6-trideoxy-3-(dimethylamino)-beta-D-threo- hexopyranoside | C31H51NO9

(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl (2ξ)-3,4,6-trideoxy-3-(dimethylamino)-β-D-threo- hexopyranoside

  • Molecular FormulaC31H51NO9
  • Average mass581.738 Da
  • Monoisotopic mass581.356384 Da
  • ChemSpider ID64856253

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl (2ξ)-3,4,6-trideoxy-3-(dimethylamino)-β-D-threo- hexopyranoside [ACD/IUPAC Name]
(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl-(2ξ)-3,4,6-tridesoxy-3-(dimethylamino)-β-D-threo -hexopyranosid [German] [ACD/IUPAC Name]
(2ξ)-3,4,6-Tridésoxy-3-(diméthylamino)-β-D-thréo-hexopyranoside de (1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-éthyl-7-hydroxy-2,8,12,16-tétraméthyl-5,13-dioxo-10-(2-oxoéthyl)-4,17-dioxabicyclo[14.1.0]h eptadéc-14-én-9-yle [French] [ACD/IUPAC Name]
4,17-Dioxabicyclo[14.1.0]heptadec-14-ene-10-acetaldehyde, 3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-9-[[(2ξ)-3,4,6-trideoxy-3-(dimethylamino)-β-D-threo-hexopyranosyl]oxy]-, (1S,2R,3R,7R,8 S,9S,10R,12R,14Z,16S)- [ACD/Index Name]
2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 734.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.5 mmHg at 25°C
    Enthalpy of Vaporization: 122.4±6.0 kJ/mol
    Flash Point: 398.1±32.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 153.6±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 3.22
    ACD/KOC (pH 7.4): 49.38
    Polar Surface Area: 135 Å2
    Polarizability: 60.9±0.5 10-24cm3
    Surface Tension: 48.0±5.0 dyne/cm
    Molar Volume: 495.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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