ChemSpider 2D Image | [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[4-O-(4-O-Acetyl-2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3,6-dideoxy-3-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl- 8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-4-O-(3-methylbutanoyl)-beta-D-allopyranoside | C53H87NO19

[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[4-O-(4-O-Acetyl-2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3,6-dideoxy-3-(dimethylamino)-α-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl- 8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-4-O-(3-methylbutanoyl)-β-D-allopyranoside

  • Molecular FormulaC53H87NO19
  • Average mass1042.253 Da
  • Monoisotopic mass1041.587280 Da
  • ChemSpider ID127404531

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 21 of 21 defined stereocentres

More details:

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

[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[4-O-(4-O-Acetyl-2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3,6-dideoxy-3-(dimethylamino)-α-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl- 8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-4-O-(3-methylbutanoyl)-β-D-allopyranoside [ACD/IUPAC Name]
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[4-O-(4-O-Acetyl-2,6-didesoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3,6-didesoxy-3-(dimethylamino)-α-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethy l-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl-6-desoxy-2,3-di-O-methyl-4-O-(3-methylbutanoyl)-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-2,3-di-O-méthyl-4-O-(3-méthylbutanoyl)-β-D-allopyranoside de [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[4-O-(4-O-acétyl-2,6-didésoxy-3-C-méthyl-α-L-ribo-hexopyranosyl)-3,6-didésoxy-3-(dimé thylamino)-α-D-glucopyranosyl]oxy}-2-éthyl-14-hydroxy-5,9,13-triméthyl-8,16-dioxo-11-(2-oxoéthyl)oxacyclohexadéca-4,6-dién-3-yl]méthyle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 6-[[4-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3,6-dideoxy-3-(dimethylamino)-α-D-glucopyranosyl]oxy]-15-[[[6-deoxy-2,3-di-O-met hyl-4-O-(3-methyl-1-oxobutyl)-β-D-allopyranosyl]oxy]methyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-, (4R,5S,6S,7R,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: 1002.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 165.8±6.0 kJ/mol
Flash Point: 560.3±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 266.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 14.73
ACD/KOC (pH 5.5): 74.23
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 500.38
ACD/KOC (pH 7.4): 2522.63
Polar Surface Area: 251 Å2
Polarizability: 105.8±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 858.2±5.0 cm3

Click to predict properties on the Chemicalize site


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