ChemSpider 2D Image | (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-3-{(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-1-propen-2-yl}-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | C26H39NO7S

(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-3-{(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-1-propen-2-yl}-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

  • Molecular FormulaC26H39NO7S
  • Average mass509.655 Da
  • Monoisotopic mass509.244720 Da
  • ChemSpider ID7982100
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-3-{(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-1-propen-2-yl}-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-3-{(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-1-propen-2-yl}-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-3-{(1E)-1-[2-(hydroxyméthyl)-1,3-thiazol-4-yl]-1-propén-2-yl}-8,8,10,12-tétraméthyl-4,17-dioxabicyclo[14.1.0]heptadécane-5,9-dione [French] [ACD/IUPAC Name]
4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-3-[(E)-2-[2-(hydroxymethyl)-4-thiazolyl]-1-methylethenyl]-8,8,10,12-tetramethyl-, (1S,3S,7S,10R,11S,12S,16R)- [ACD/Index Name]
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-{(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl}-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
201049-37-8 [RN]
54839-14-4 [RN]
epothilone E

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 715.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 386.5±32.9 °C
Index of Refraction: 1.543
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.78
ACD/KOC (pH 5.5): 294.76
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.78
ACD/KOC (pH 7.4): 294.78
Polar Surface Area: 158 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 429.4±3.0 cm3

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