ChemSpider 2D Image | Methyl [(1S,2S,5S,6S,10S,11R,13R,14R,16S)-6-(3-furyl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1~11,14~.0~2,11~.0~5,10~]octadec-16-yl]acetate | C27H34O9

Methyl [(1S,2S,5S,6S,10S,11R,13R,14R,16S)-6-(3-furyl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadec-16-yl]acetate

  • Molecular FormulaC27H34O9
  • Average mass502.553 Da
  • Monoisotopic mass502.220276 Da
  • ChemSpider ID57256873

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1S,2S,5S,6S,10S,11R,13R,14R,16S)-6-(3-Furyl)-2,10-dihydroxy-1,5,15,15-tétraméthyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadéc-16-yl]acétate de méthyle [French] [ACD/IUPAC Name]
4H-10,12a-Epoxy-7,11-methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, 4-(3-furanyl)dodecahydro-6a,12b-dihydroxy-4a,7,9,9-tetramethyl-2,14-dioxo-, methyl ester, (4S,4aS,6aS,7S,8S,10R,11R,12aR, 12bS)- [ACD/Index Name]
Methyl [(1S,2S,5S,6S,10S,11R,13R,14R,16S)-6-(3-furyl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadec-16-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,2S,5S,6S,10S,11R,13R,14R,16S)-6-(3-furyl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadec-16-yl]acetat [German] [ACD/IUPAC Name]
247036-52-8 [RN]
6-Deoxy-9α-hydroxycedrodorin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 355.7±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.41
ACD/KOC (pH 5.5): 482.80
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.41
ACD/KOC (pH 7.4): 482.80
Polar Surface Area: 133 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 361.5±5.0 cm3

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