ChemSpider 2D Image | (5aS,5bS,7aR,11R,11aR,11bS,12S,13R,13aR)-13a-[(1R)-1-Acetoxyethyl]-5b,9,11a-trimethyl-3,8-dioxo-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepine-11,12,13-triyl triacetate | C31H40O11

(5aS,5bS,7aR,11R,11aR,11bS,12S,13R,13aR)-13a-[(1R)-1-Acetoxyethyl]-5b,9,11a-trimethyl-3,8-dioxo-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepine-11,12,13-triyl triacetate

  • Molecular FormulaC31H40O11
  • Average mass588.643 Da
  • Monoisotopic mass588.257080 Da
  • ChemSpider ID9551681

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5aS,5bS,7aR,11R,11aR,11bS,12S,13R,13aR)-13a-[(1R)-1-Acetoxyethyl]-5b,9,11a-trimethyl-3,8-dioxo-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepin-11,12,13-triyl-triacetat [German] [ACD/IUPAC Name]
(5aS,5bS,7aR,11R,11aR,11bS,12S,13R,13aR)-13a-[(1R)-1-Acetoxyethyl]-5b,9,11a-trimethyl-3,8-dioxo-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepine-11,12,13-triyl triacetate [ACD/IUPAC Name]
Phenanthro[2,1-c]oxepin-3,8(1H,5aH)-dione, 11,12,13-tris(acetyloxy)-13a-[(1R)-1-(acetyloxy)ethyl]-5b,6,7,7a,11,11a,11b,12,13,13a-decahydro-5b,9,11a-trimethyl-, (5aS,5bS,7aR,11R,11aR,11bS,12S,13R,13aR) - [ACD/Index Name]
Triacétate de (5aS,5bS,7aR,11R,11aR,11bS,12S,13R,13aR)-13a-[(1R)-1-acétoxyéthyl]-5b,9,11a-triméthyl-3,8-dioxo-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tétradécahydrophénanthro[2,1-c]oxépine-11,12,13-tr iyle [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: 662.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 275.2±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 527.44
ACD/KOC (pH 5.5): 3091.24
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 527.44
ACD/KOC (pH 7.4): 3091.24
Polar Surface Area: 149 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 462.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement