ChemSpider 2D Image | Inflatin B | C29H40O6

Inflatin B

  • Molecular FormulaC29H40O6
  • Average mass484.624 Da
  • Monoisotopic mass484.282501 Da
  • ChemSpider ID26619002
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-Hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-17-yl]methyl acetate [ACD/IUPAC Name]
[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-Hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-17-yl]methyl-acetat [German] [ACD/IUPAC Name]
4H-8,11a-Methanocyclohepta[5,6]naphtho[2,1-d]-1,3-dioxin-9-methanol, tetradecahydro-9-hydroxy-2-(4-hydroxyphenyl)-4a,11b-dimethyl-, α-acetate, (2S,4aR,4bR,6aS,8R,9R,11aS,11bS,13aR)- [ACD/Index Name]
Acétate de [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphényl)-2,10-diméthyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-17-yl]méthyle [French] [ACD/IUPAC Name]
Inflatin B
[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-Hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0[1,14].0[2,11].0[5,10]]icos-17-yl]methyl acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 197.1±25.0 °C
Index of Refraction: 1.599
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3614.80
ACD/KOC (pH 5.5): 12259.13
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3588.59
ACD/KOC (pH 7.4): 12170.22
Polar Surface Area: 85 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 384.7±5.0 cm3

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