ChemSpider 2D Image | (1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-3,9-dimethyl-13-methylene-6-[(2R)-1-{[3-(methylsulfinyl)propanoyl]oxy}-2-propanyl]-15-oxatricyclo[6.6.1.0~2,7~]pentadec-3-en-10-yl butyrate | C28H44O8S

(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-3,9-dimethyl-13-methylene-6-[(2R)-1-{[3-(methylsulfinyl)propanoyl]oxy}-2-propanyl]-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl butyrate

  • Molecular FormulaC28H44O8S
  • Average mass540.709 Da
  • Monoisotopic mass540.275696 Da
  • ChemSpider ID35516987

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-3,9-dimethyl-13-methylen-6-[(2R)-1-{[3-(methylsulfinyl)propanoyl]oxy}-2-propanyl]-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-ylbutyrat [German] [ACD/IUPAC Name]
(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-3,9-dimethyl-13-methylene-6-[(2R)-1-{[3-(methylsulfinyl)propanoyl]oxy}-2-propanyl]-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (4R,4aR,5R,6R,7S,9S,12R,12aR)-3,4,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-6,9-dihydroxy-1,6-dimethyl-10-methylene-4-[(1R)-1-methyl-2-[3-(methylsulfinyl)-1-oxopropoxy]ethyl]-5,12-epoxybenz ocyclodecen-7-yl ester [ACD/Index Name]
Butyrate de (1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-diméthyl-13-méthylène-6-[(2R)-1-{[3-(méthylsulfinyl)propanoyl]oxy}-2-propanyl]-15-oxatricyclo[6.6.1.02,7]pentadéc-3-én-10-yle [French] [ACD/IUPAC 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: 681.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.4±6.0 kJ/mol
Flash Point: 366.2±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.39
ACD/KOC (pH 5.5): 1009.09
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.39
ACD/KOC (pH 7.4): 1009.09
Polar Surface Area: 139 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 440.4±5.0 cm3

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