ChemSpider 2D Image | (5aR,5bR,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-5a,5b,6,7,7a,8,9,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepine-3,10-dione | C26H34O7

(5aR,5bR,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-5a,5b,6,7,7a,8,9,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepine-3,10-dione

  • Molecular FormulaC26H34O7
  • Average mass458.544 Da
  • Monoisotopic mass458.230438 Da
  • ChemSpider ID29784804

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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(5aR,5bR,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-5a,5b,6,7,7a,8,9,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-3,10-dion [German] [ACD/IUPAC Name]
(5aR,5bR,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-5a,5b,6,7,7a,8,9,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepine-3,10-dione [ACD/IUPAC Name]
(5aR,5bR,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentaméthyl-5a,5b,6,7,7a,8,9,10a,10b,11,12,12a-dodécahydro-1H-cyclopenta[5,6]naphto[2,1-c]oxépine-3,10-dione [French] [ACD/IUPAC Name]
1H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3,10-dione, 8-(3-furanyl)-5a,5b,6,7,7a,8,9,10a,10b,11,12,12a-dodecahydro-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-, (5aR,5bR,6R,7R,7aS,8S,10aS,10bR,11R,12aR)- [ACD/Index Name]
aphanalide I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 333.5±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.32
ACD/KOC (pH 5.5): 289.84
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.32
ACD/KOC (pH 7.4): 289.84
Polar Surface Area: 117 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 360.3±3.0 cm3

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