ChemSpider 2D Image | (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-16-Ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyran oside | C31H51NO9

(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-16-Ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyran oside

  • Molecular FormulaC31H51NO9
  • Average mass581.738 Da
  • Monoisotopic mass581.356384 Da
  • ChemSpider ID123962088

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-16-Ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyran oside [ACD/IUPAC Name]
(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-16-Ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyra nosid [German] [ACD/IUPAC Name]
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-16-éthyl-4-hydroxy-15-(hydroxyméthyl)-5,9,13-triméthyl-2,10-dioxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13- dién-6-yle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-6-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (4R,5S,6S,7R,9R,11Z ,13Z,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: 764.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.9±6.0 kJ/mol
Flash Point: 416.1±32.9 °C
Index of Refraction: 1.536
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 28.97
Polar Surface Area: 143 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 497.5±5.0 cm3

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