ChemSpider 2D Image | [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[(3xi)-3,6-Dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-erythro-hexopyranosyl)-3-(dimethylamino)-D-ribo-hexopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl (3xi)-6-deoxy-2,3-di-O-methyl-beta-D-arabino-hexopyranoside | C46H77NO17

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

  • Molecular FormulaC46H77NO17
  • Average mass916.100 Da
  • Monoisotopic mass915.519165 Da
  • ChemSpider ID21112485

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 21 defined stereocentres

More details:

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

(3ξ)-6-Désoxy-2,3-di-O-méthyl-β-D-arabino-hexopyranoside de [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-({3,6-didésoxy-4-O-[(3ξ)-2,6-didésoxy-3-C-méthyl-α-L-érythro-hexopyranosyl]-3-(diméthylamino)- D-érythro-hexopyranosyl}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]
[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-({3,6-Dideoxy-4-O-[(3ξ)-2,6-dideoxy-3-C-methyl-α-L-erythro-hexopyranosyl]-3-(dimethylamino)-D-erythro-hexopyranosyl}oxy)-2-ethyl-14-hydroxy-5,9,13-trimethyl-8 ,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl (3ξ)-6-deoxy-2,3-di-O-methyl-β-D-arabino-hexopyranoside [ACD/IUPAC Name]
[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-({3,6-Didesoxy-4-O-[(3ξ)-2,6-didesoxy-3-C-methyl-α-L-erythro-hexopyranosyl]-3-(dimethylamino)-D-erythro-hexopyranosyl}oxy)-2-ethyl-14-hydroxy-5,9,13-trimethyl -8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl-(3ξ)-6-desoxy-2,3-di-O-methyl-β-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[(3ξ)-3,6-Dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-erythro-hexopyranosyl)-3-(dimethylamino)-D-ribo-hexopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl (3ξ)-6-deoxy-2,3-di-O-methyl-β-D-arabino-hexopyranoside
[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-{[(3ξ)-3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-erythro-hexopyranosyl)-3-(dimethylamino)-L-lyxo-hexopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl (3ξ)-6-deoxy-2,3-di-O-methyl-β-D-arabino-hexopyranoside
oxacyclohexadeca-11,13-diene-7-acetaldehyde, 15-[[[(3ξ)-6-deoxy-2,3-di-O-methyl-β-D-arabino-hexopyranosyl]oxy]methyl]-6-[[(3ξ)-3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-erythro-hexopyranosyl)-3-(dimethylamino)-L-lyxo-hexopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-, (4R,5S,6S,7S,9R,11E,13E,15R,16R)-
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 15-[[[(3ξ)-6-deoxy-2,3-di-O-methyl-β-D-arabino-hexopyranosyl]oxy]methyl]-6-[[3,6-dideoxy-4-O-[(3ξ)-2,6-dideoxy-3-C-methyl-α-L-erythro-hexopyranosy l]-3-(dimethylamino)-D-erythro-hexopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-, (4R,5S,6S,7S,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: 980.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 162.0±6.0 kJ/mol
Flash Point: 546.9±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 233.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.27
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 111.78
Polar Surface Area: 239 Å2
Polarizability: 92.7±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 735.3±5.0 cm3

Click to predict properties on the Chemicalize site


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