ChemSpider 2D Image | Methyl (4aR,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-acetoxy-1-isopropyl-6a,6b,9,9,12a-pentamethyl-2,4-dioxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-2H-phenanthro[2,1-f]isochromene-4a(4H )-carboxylate | C33H48O7

Methyl (4aR,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-acetoxy-1-isopropyl-6a,6b,9,9,12a-pentamethyl-2,4-dioxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-2H-phenanthro[2,1-f]isochromene-4a(4H )-carboxylate

  • Molecular FormulaC33H48O7
  • Average mass556.730 Da
  • Monoisotopic mass556.340027 Da
  • ChemSpider ID9585235

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-Acétoxy-1-isopropyl-6a,6b,9,9,12a-pentaméthyl-2,4-dioxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadécahydro-2H-phénanthro[2,1-f]isochromène-4a(4H)-carbo xylate de méthyle [French] [ACD/IUPAC Name]
2H-Chryseno[2,1-c]pyran-4a(4H)-carboxylic acid, 10-(acetyloxy)-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-6a,6b,9,9,12a-pentamethyl-1-(1-methylethyl)-2,4-dioxo-, methyl ester, (4aR,6a R,6bR,8aR,10S,12aR,12bR,14aS)- [ACD/Index Name]
2H-chryseno[2,1-c]pyran-4a(4H)-carboxylic acid, 10-(acetyloxy)-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-6a,6b,9,9,12a-pentamethyl-1-(1-methylethyl)-2,4-dioxo-, methyl ester, (4aR,6aR,6bR,8aR,10S,12aR,12bR,14aS)-
methyl (4aR,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-(acetyloxy)-6a,6b,9,9,12a-pentamethyl-2,4-dioxo-1-(propan-2-yl)-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-2H-phenanthro[2,1-f]isochromene-4a(4H)-carboxylate
Methyl (4aR,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-acetoxy-1-isopropyl-6a,6b,9,9,12a-pentamethyl-2,4-dioxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-2H-phenanthro[2,1-f]isochromene-4a(4H )-carboxylate [ACD/IUPAC Name]
Methyl-(4aR,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-acetoxy-1-isopropyl-6a,6b,9,9,12a-pentamethyl-2,4-dioxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-2H-phenanthro[2,1-f]isochromen-4a(4H) -carboxylat [German] [ACD/IUPAC Name]
(2R,6aR,6bR,8aR,10S,12aR,12bR,14aS)-10-Acetoxy-1-isopropyl-6a,6b,9,9,12a-pentamethyl-2,4-dioxo-5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-hexadecahydro-2H-3-oxa-picene-4a-carboxylic acid methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 250.2±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 149.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 7.76
ACD/BCF (pH 5.5): 463670.25
ACD/KOC (pH 5.5): 395771.53
ACD/LogD (pH 7.4): 7.76
ACD/BCF (pH 7.4): 463670.25
ACD/KOC (pH 7.4): 395771.53
Polar Surface Area: 96 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 476.9±5.0 cm3

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