ChemSpider 2D Image | (2R,4R,5S,6S,7R,11R,12R,13S,14S)-11-Ethyl-7,13-dihydroxy-2,6,12,14-tetramethyl-9,16-dioxo-10,15-dioxatricyclo[12.3.2.0~4,17~]nonadec-1(17)-en-5-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyra noside | C31H51NO9

(2R,4R,5S,6S,7R,11R,12R,13S,14S)-11-Ethyl-7,13-dihydroxy-2,6,12,14-tetramethyl-9,16-dioxo-10,15-dioxatricyclo[12.3.2.04,17]nonadec-1(17)-en-5-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyra noside

  • Molecular FormulaC31H51NO9
  • Average mass581.738 Da
  • Monoisotopic mass581.356384 Da
  • ChemSpider ID8658781

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2R,4R,5S,6S,7R,11R,12R,13S,14S)-11-Ethyl-7,13-dihydroxy-2,6,12,14-tetramethyl-9,16-dioxo-10,15-dioxatricyclo[12.3.2.04,17]nonadec-1(17)-en-5-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyra
 noside [ACD/IUPAC Name]
(2R,4R,5S,6S,7R,11R,12R,13S,14S)-11-Ethyl-7,13-dihydroxy-2,6,12,14-tetramethyl-9,16-dioxo-10,15-dioxatricyclo[12.3.2.04,17]nonadec-1(17)-en-5-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyr
 anosid [German] [ACD/IUPAC Name]
3,15-Ethano-1H-cyclopenta[h][1,6]dioxacyclotetradecin-1,8(9H)-dione, 6-ethyl-3,4,5,6,10,11,12,12a,13,14-decahydro-4,10-dihydroxy-3,5,11,14-tetramethyl-12-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo -hexopyranosyl]oxy]-, (3S,4S,5R,6R,10R,11S,12S,12aR,14R)- [ACD/Index Name]
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (2R,4R,5S,6S,7R,11R,12R,13S,14S)-11-éthyl-7,13-dihydroxy-2,6,12,14-tétraméthyl-9,16-dioxo-10,15-dioxatricyclo[12.3.2.04,17]nonadéc-1(1 7)-én-5-yle [French] [ACD/IUPAC 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: 762.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.7±6.0 kJ/mol
Flash Point: 414.9±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 10.15
ACD/KOC (pH 7.4): 113.04
Polar Surface Area: 135 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 476.5±5.0 cm3

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