ChemSpider 2D Image | (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-(1-Azetidinyl)ethyl]-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside | C34H58N2O7

(5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-(1-Azetidinyl)ethyl]-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside

  • Molecular FormulaC34H58N2O7
  • Average mass606.833 Da
  • Monoisotopic mass606.424377 Da
  • ChemSpider ID8992784

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-(1-Azetidinyl)ethyl]-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
(5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-(1-Azetidinyl)ethyl]-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-(1-azétidinyl)éthyl]-16-éthyl-4-hydroxy-5,9,13,15-tétraméthyl-2,10-dioxooxacyclohexadéca-11,13-dién-6 -yle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-2,10-dione, 7-[2-(1-azetidinyl)ethyl]-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (5S,6S,7R,9R,11E,13E,1 5S,16R)- [ACD/Index Name]
(11E,13E)-(5S,6S,7R,9R,15S,16R)-7-(2-Azetidin-1-yl-ethyl)-6-((2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-oxacyclohexadeca-11,13-diene-2,10-dione
(5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-(azetidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL266103/
oxacyclohexadeca-11,13-diene-2,10-dione, 7-[2-(1-azetidinyl)ethyl]-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (5S,6S,7R,9R,11E,13E,15S,16R)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 739.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.1±6.0 kJ/mol
Flash Point: 400.8±32.9 °C
Index of Refraction: 1.540
Molar Refractivity: 169.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.02
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 109 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 539.0±5.0 cm3

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