ChemSpider 2D Image | [(2R,3R,4E,6E,9R,11R,12S,13S,14S,15S)-12-{[3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13,15-tetramethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]me thyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside | C40H67NO14

[(2R,3R,4E,6E,9R,11R,12S,13S,14S,15S)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13,15-tetramethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]me thyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside

  • Molecular FormulaC40H67NO14
  • Average mass785.958 Da
  • Monoisotopic mass785.456177 Da
  • ChemSpider ID9789513

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

[(2R,3R,4E,6E,9R,11R,12S,13S,14S,15S)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13,15-tetramethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]me thyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside [ACD/IUPAC Name]
[(2R,3R,4E,6E,9R,11R,12S,13S,14S,15S)-12-{[3,6-Didesoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13,15-tetramethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]m ethyl-6-desoxy-2,3-di-O-methyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-2,3-di-O-méthyl-β-D-allopyranoside de [(2R,3R,4E,6E,9R,11R,12S,13S,14S,15S)-12-{[3,6-didésoxy-3-(diméthylamino)-β-D-glucopyranosyl]oxy}-2-éthyl-14-hydroxy-5,9,13,15-tétraméthyl-8,16-dio xo-11-(2-oxoéthyl)oxacyclohexadéca-4,6-dién-3-yl]méthyle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 15-[[(6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-4-hydroxy-3,5,9,13-tet ramethyl-2,10-dioxo-, (3S,4S,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: 898.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.3±6.0 kJ/mol
Flash Point: 497.3±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 203.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.99
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 7.18
ACD/KOC (pH 7.4): 116.19
Polar Surface Area: 200 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 647.8±5.0 cm3

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