ChemSpider 2D Image | thaimoluccensin B | C29H36O10

thaimoluccensin B

  • Molecular FormulaC29H36O10
  • Average mass544.590 Da
  • Monoisotopic mass544.230835 Da
  • ChemSpider ID26627217
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

[(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-Acétoxy-6-(3-furyl)-13,18-dihydroxy-1,5,15-triméthyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadéc-11-én-19-yl]acétate de méthyle [French] [ACD/IUPAC Name]
3,12-Methano-2H,6H-naphtho[2,1-b:6,5-c']dipyran-4-acetic acid, 13-(acetyloxy)-7-(3-furanyl)-3,4,4a,4b,5,6a,7,9,10,10a,12,12a-dodecahydro-12,12a-dihydroxy-3,4a,6a-trimethyl-9-oxo-, methyl ester, (3R,4S ,4aR,4bS,6aR,7R,10aS,12R,12aS,13S)- [ACD/Index Name]
Methyl [(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-acetoxy-6-(3-furyl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-19-yl]acetate [ACD/IUPAC Name]
Methyl-[(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-acetoxy-6-(3-furyl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-19-yl]acetat [German] [ACD/IUPAC Name]
thaimoluccensin B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.4±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.14
ACD/KOC (pH 5.5): 589.86
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.13
ACD/KOC (pH 7.4): 589.72
Polar Surface Area: 142 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 392.9±5.0 cm3

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