ChemSpider 2D Image | (1S,2Z,6S,8Z,10Z,12Z,14Z,16S,18S,19S,20R,24R,26R)-16-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-1 9-carboxylic acid | C33H47NO13

(1S,2Z,6S,8Z,10Z,12Z,14Z,16S,18S,19S,20R,24R,26R)-16-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-1 9-carboxylic acid

  • Molecular FormulaC33H47NO13
  • Average mass665.725 Da
  • Monoisotopic mass665.304749 Da
  • ChemSpider ID53601889

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1S,2Z,6S,8Z,10Z,12Z,14Z,16S,18S,19S,20R,24R,26R)-16-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-1 9-carboxylic acid [ACD/IUPAC Name]
(1S,2Z,6S,8Z,10Z,12Z,14Z,16S,18S,19S,20R,24R,26R)-16-[(3-Amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaen-1 9-carbonsäure [German] [ACD/IUPAC Name]
5,27-Dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid, 16-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-18,20,24-trihydroxy-6-methyl-4,22-dioxo-, (1S,2Z,6S,8Z,10Z,12Z,14Z,16S, 18S,19S,20R,24R,26R)- [ACD/Index Name]
Acide (1S,2Z,6S,8Z,10Z,12Z,14Z,16S,18S,19S,20R,24R,26R)-16-[(3-amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-18,20,24-trihydroxy-6-méthyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pen taène-19-carboxylique [French] [ACD/IUPAC Name]
(1R,3R,7R,8S,9S,11S,12E,14E,16E,18E,21S,24E,26S)-11-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,7,9-trihydroxy-21-methyl-5,23-dioxo-22,27-dioxabicyclo[24.1.0]heptacosa-12,14,16,18,24-pentaene-8-carboxylic acid
(1S,2E,6S,8E,10E,12E,14E,16S,18S,19S,20R,24R,26R)-16-(((2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]hep

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 966.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 159.6±6.0 kJ/mol
    Flash Point: 538.2±34.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 168.1±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 8
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 3
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -3.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 239 Å2
    Polarizability: 66.7±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 486.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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