ChemSpider 2D Image | (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | C28H43NO6S

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

  • Molecular FormulaC28H43NO6S
  • Average mass521.709 Da
  • Monoisotopic mass521.281128 Da
  • ChemSpider ID8487049

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,2S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,2S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-2,8,8,10,12,16-hexaméthyl-3-[(1E)-1-(2-méthyl-1,3-thiazol-4-yl)-1-propén-2-yl]-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-2,8,8,10,12,16-hexamethyl-3-[(E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,2S,3S,7S,10R,11S,12S,16R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 683.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.9±31.5 °C
Index of Refraction: 1.525
Molar Refractivity: 143.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 242.79
ACD/KOC (pH 5.5): 1773.42
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.07
ACD/KOC (pH 7.4): 1775.44
Polar Surface Area: 137 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 466.6±3.0 cm3

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