ChemSpider 2D Image | (1R,4S,6S,9E,13S,14R,17S)-13-Hydroxy-4,9,13-trimethyl-17-{2-[(1R,3R,4S,7E,11S,12R,15S)-3,4,11,15-tetrahydroxy-4,8,12-trimethyl-14-oxo-13-oxabicyclo[10.3.2]heptadec-7-en-15-yl]ethyl}-5,15-dioxatricyclo [12.3.1.0~4,6~]octadec-9-en-16-one | C40H64O10

(1R,4S,6S,9E,13S,14R,17S)-13-Hydroxy-4,9,13-trimethyl-17-{2-[(1R,3R,4S,7E,11S,12R,15S)-3,4,11,15-tetrahydroxy-4,8,12-trimethyl-14-oxo-13-oxabicyclo[10.3.2]heptadec-7-en-15-yl]ethyl}-5,15-dioxatricyclo [12.3.1.04,6]octadec-9-en-16-one

  • Molecular FormulaC40H64O10
  • Average mass704.930 Da
  • Monoisotopic mass704.449951 Da
  • ChemSpider ID40256724

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,4S,6S,9E,13S,14R,17S)-13-Hydroxy-4,9,13-trimethyl-17-{2-[(1R,3R,4S,7E,11S,12R,15S)-3,4,11,15-tetrahydroxy-4,8,12-trimethyl-14-oxo-13-oxabicyclo[10.3.2]heptadec-7-en-15-yl]ethyl}-5,15-dioxatricyclo ;[12.3.1.04,6]octadec-9-en-16-on [German] [ACD/IUPAC Name]
(1R,4S,6S,9E,13S,14R,17S)-13-Hydroxy-4,9,13-trimethyl-17-{2-[(1R,3R,4S,7E,11S,12R,15S)-3,4,11,15-tetrahydroxy-4,8,12-trimethyl-14-oxo-13-oxabicyclo[10.3.2]heptadec-7-en-15-yl]ethyl}-5,15-dioxatricyclo ;[12.3.1.04,6]octadec-9-en-16-one [ACD/IUPAC Name]
(1R,4S,6S,9E,13S,14R,17S)-13-Hydroxy-4,9,13-triméthyl-17-{2-[(1R,3R,4S,7E,11S,12R,15S)-3,4,11,15-tétrahydroxy-4,8,12-triméthyl-14-oxo-13-oxabicyclo[10.3.2]heptadéc-7-én-15-yl]éthyl}-5,15-dioxatricyclo ;[12.3.1.04,6]octadéc-9-én-16-one [French] [ACD/IUPAC Name]
5,15-Dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one, 13-hydroxy-4,9,13-trimethyl-17-[2-[(1R,3R,4S,7E,11S,12R,15S)-3,4,11,15-tetrahydroxy-4,8,12-trimethyl-14-oxo-13-oxabicyclo[10.3.2]heptadec-7-en-15- yl]ethyl]-, (1R,4S,6S,9E,13S,14R,17S)- [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: 834.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.0±6.0 kJ/mol
Flash Point: 247.5±27.8 °C
Index of Refraction: 1.526
Molar Refractivity: 189.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1271.58
ACD/KOC (pH 5.5): 5803.46
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1271.56
ACD/KOC (pH 7.4): 5803.41
Polar Surface Area: 166 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 615.9±3.0 cm3

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