ChemSpider 2D Image | {(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[2,4-Di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-beta-L-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(2E)-4-oxo-2-penten-1-yl]oxacyclohexa deca-4,6-dien-3-yl}methyl 4-O-acetyl-6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside | C48H75NO17

{(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[2,4-Di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-β-L-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(2E)-4-oxo-2-penten-1-yl]oxacyclohexa deca-4,6-dien-3-yl}methyl 4-O-acetyl-6-deoxy-2,3-di-O-methyl-β-D-allopyranoside

  • Molecular FormulaC48H75NO17
  • Average mass938.106 Da
  • Monoisotopic mass937.503479 Da
  • ChemSpider ID9939221

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

{(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[2,4-Di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-β-L-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(2E)-4-oxo-2-penten-1-yl]oxacyclohexa deca-4,6-dien-3-yl}methyl 4-O-acetyl-6-deoxy-2,3-di-O-methyl-β-D-allopyranoside [ACD/IUPAC Name]
{(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[2,4-Di-O-acetyl-3,6-didesoxy-3-(dimethylamino)-β-L-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(2E)-4-oxo-2-penten-1-yl]oxacyclohex adeca-4,6-dien-3-yl}methyl-4-O-acetyl-6-desoxy-2,3-di-O-methyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
4-O-Acétyl-6-désoxy-2,3-di-O-méthyl-β-D-allopyranoside de {(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[2,4-di-O-acétyl-3,6-didésoxy-3-(diméthylamino)-β-L-glucopyranosyl]oxy}-2-éthyl-14-hydroxy-5,9,13- triméthyl-8,16-dioxo-11-[(2E)-4-oxo-2-pentén-1-yl]oxacyclohexadéca-4,6-dién-3-yl}méthyle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-2,10-dione, 15-[[(4-O-acetyl-6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[2,4-di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-β-L-glucopyranosyl]oxy]-16-ethyl -4-hydroxy-5,9,13-trimethyl-7-[(2E)-4-oxo-2-penten-1-yl]-, (4R,5S,6S,7S,9R,11E,13E,15R,16R)- [ACD/Index 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: 921.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.2±6.0 kJ/mol
Flash Point: 511.4±34.3 °C
Index of Refraction: 1.526
Molar Refractivity: 240.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 35.99
ACD/KOC (pH 5.5): 170.96
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 799.00
ACD/KOC (pH 7.4): 3795.24
Polar Surface Area: 218 Å2
Polarizability: 95.5±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 784.3±5.0 cm3

Click to predict properties on the Chemicalize site


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