ChemSpider 2D Image | Methyl acetoxy[(1S,3S,7R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate | C29H36O9

Methyl acetoxy[(1S,3S,7R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadec-7-yl]acetate

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID22913371
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

7,12a-Methano-2H,4H-pyrano[4,3-b][1]benzoxocin-8-acetic acid, α-(acetyloxy)-4-(3-furanyl)undecahydro-4a,7a,9,9-tetramethyl-13-methylene-2,10-dioxo-, methyl ester, (4S,4aS,7R,8R,11aS,12aS)- [ACD/Index Name]
Acétoxy[(1S,3S,7R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tétraméthyl-17-méthylène-5,15-dioxo-2,14-dioxatétracyclo[7.7.1.01,12.03,8]heptadéc-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
Methyl acetoxy[(1S,3S,7R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadec-7-yl]acetate [ACD/IUPAC Name]
Methyl-acetoxy[(1S,3S,7R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylen-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadec-7-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.0±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 764.12
ACD/KOC (pH 5.5): 4030.60
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 764.12
ACD/KOC (pH 7.4): 4030.60
Polar Surface Area: 118 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 415.6±5.0 cm3

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