ChemSpider 2D Image | (5S,5aR,5bS,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-3,10-dioxohexadecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-5-yl acetate | C28H38O9

(5S,5aR,5bS,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-3,10-dioxohexadecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-5-yl acetate

  • Molecular FormulaC28H38O9
  • Average mass518.596 Da
  • Monoisotopic mass518.251587 Da
  • ChemSpider ID58826819

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5S,5aR,5bS,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-3,10-dioxohexadecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-5-yl acetate [ACD/IUPAC Name]
(5S,5aR,5bS,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-Furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-3,10-dioxohexadecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-5-yl-acetat [German] [ACD/IUPAC Name]
1H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3,10-dione, 5-(acetyloxy)-8-(3-furanyl)tetradecahydro-6,7,11-trihydroxy-1,1,5a,7a,10b-pentamethyl-, (5S,5aR,5bS,6R,7R,7aS,8S,10aS,10bR,11R,12aR)- [ACD/Index Name]
Acétate de (5S,5aR,5bS,6R,7R,7aS,8S,10aS,10bR,11R,12aR)-8-(3-furyl)-6,7,11-trihydroxy-1,1,5a,7a,10b-pentaméthyl-3,10-dioxohexadécahydro-1H-cyclopenta[5,6]naphto[2,1-c]oxépin-5-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 352.9±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.16
ACD/KOC (pH 5.5): 277.31
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.16
ACD/KOC (pH 7.4): 277.31
Polar Surface Area: 144 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 389.2±5.0 cm3

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