ChemSpider 2D Image | (1S,5S,5aS,6R,7R,8aS,9aS,10aS,11R,11aR,12S,13R,13aS)-1,5,6,7-Tetrahydroxy-1,5,5a,13a-tetramethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxireno[6',7']naphth o[1',2':7,8]fluoreno[2,1-b]furan-11,12,13-triyl triacetate | C33H42O14

(1S,5S,5aS,6R,7R,8aS,9aS,10aS,11R,11aR,12S,13R,13aS)-1,5,6,7-Tetrahydroxy-1,5,5a,13a-tetramethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxireno[6',7']naphth o[1',2':7,8]fluoreno[2,1-b]furan-11,12,13-triyl triacetate

  • Molecular FormulaC33H42O14
  • Average mass662.678 Da
  • Monoisotopic mass662.257446 Da
  • ChemSpider ID28285283

  • defined stereocentres - 13 of 18 defined stereocentres

More details:

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(1S,5S,5aS,6R,7R,8aS,9aS,10aS,11R,11aR,12S,13R,13aS)-1,5,6,7-Tetrahydroxy-1,5,5a,13a-tetramethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxireno[6',7']naphth o[1',2':7,8]fluoreno[2,1-b]furan-11,12,13-triyl triacetate [ACD/IUPAC Name]
(1S,5S,5aS,6R,7R,8aS,9aS,10aS,11R,11aR,12S,13R,13aS)-1,5,6,7-Tetrahydroxy-1,5,5a,13a-tetramethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxireno[6',7']naphth o[1',2':7,8]fluoreno[2,1-b]furan-11,12,13-triyl-triacetat [German] [ACD/IUPAC Name]
1H-Oxireno[6',7']naphtho[1',2':7,8]fluoreno[2,1-b]furan-4,8-dione, 11,12,13-tris(acetyloxy)-5,5a,5b,6,6a,6b,7,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-octadecahydro-1,5,6,7-tetrahydroxy-1,5,5a,13a-tetrame thyl-, (1S,5S,5aS,6R,7R,8aS,9aS,10aS,11R,11aR,12S,13R,13aS)- [ACD/Index Name]
Triacétate de (1S,5S,5aS,6R,7R,8aS,9aS,10aS,11R,11aR,12S,13R,13aS)-1,5,6,7-tétrahydroxy-1,5,5a,13a-tétraméthyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxirén o[6',7']naphto[1',2':7,8]fluoréno[2,1-b]furane-11,12,13-triyle [French] [ACD/IUPAC Name]
taccalonolide W

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

Density: 1.5±0.1 g/cm3
Boiling Point: 811.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.4±6.0 kJ/mol
Flash Point: 256.6±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 155.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.58
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.58
Polar Surface Area: 216 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 441.8±5.0 cm3

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