ChemSpider 2D Image | {(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[(5xi)-2,4-Di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-beta-L-xylo-hexopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(2E)-4-oxo-2-buten-1-yl]oxa cyclohexadeca-4,6-dien-3-yl}methyl 4-O-acetyl-6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside | C47H73NO17

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

  • Molecular FormulaC47H73NO17
  • Average mass924.079 Da
  • Monoisotopic mass923.487854 Da
  • ChemSpider ID9495491

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 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-{[(5ξ)-2,4-Di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-β-L-xylo-hexopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(2E)-4-oxo-2-buten-1-yl]oxa cyclohexadeca-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-{[(5ξ)-2,4-Di-O-acetyl-3,6-didesoxy-3-(dimethylamino)-β-L-xylo-hexopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(2E)-4-oxo-2-buten-1-yl]ox acyclohexadeca-4,6-dien-3-yl}methyl-4-O-acetyl-6-desoxy-2,3-di-O-methyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
2-Butenal, 4-[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(4-O-acetyl-6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[(5ξ)-2,4-di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-β-L-xylo-hexopyranos yl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxooxacyclohexadeca-11,13-dien-7-yl]-, (2E)- [ACD/Index 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-{[(5ξ)-2,4-di-O-acétyl-3,6-didésoxy-3-(diméthylamino)-β-L-xylo-hexopyranosyl]oxy}-2-éthyl-14-hydro xy-5,9,13-triméthyl-8,16-dioxo-11-[(2E)-4-oxo-2-butén-1-yl]oxacyclohexadéca-4,6-dién-3-yl}méthyle [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: 916.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.2±6.0 kJ/mol
Flash Point: 508.0±34.3 °C
Index of Refraction: 1.527
Molar Refractivity: 236.4±0.4 cm3
#H bond acceptors: 18
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 19.98
ACD/KOC (pH 5.5): 112.18
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 443.51
ACD/KOC (pH 7.4): 2490.30
Polar Surface Area: 218 Å2
Polarizability: 93.7±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 768.5±5.0 cm3

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