ChemSpider 2D Image | (1aR,3S,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5-hydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxo-2,3,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tetradecahydro-1aH-oxireno[2',3']cyclope nta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl 2-methylpropanoate | C32H38O10

(1aR,3S,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5-hydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxo-2,3,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tetradecahydro-1aH-oxireno[2',3']cyclope nta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl 2-methylpropanoate

  • Molecular FormulaC32H38O10
  • Average mass582.638 Da
  • Monoisotopic mass582.246521 Da
  • ChemSpider ID23314660

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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(1aR,3R,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-(acetyloxy)-3-(furan-3-yl)-5-hydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxo-2,3,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tetradecahydro-1aH-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl 2-methylpropanoate
(1aR,3S,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5-hydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxo-2,3,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tetradecahydro-1aH-oxireno[2',3']cyclope nta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl 2-methylpropanoate [ACD/IUPAC Name]
(1aR,3S,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5-hydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxo-2,3,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tetradecahydro-1aH-oxireno[2',3']cyclope nta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1aR,3S,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-acétoxy-3-(3-furyl)-5-hydroxy-3a,5b,8a,11a-tétraméthyl-8,11-dioxo-2,3,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tétradécahydro-1aH -oxiréno[2',3']cyclopenta[1',2':7,8]phénanthro[10,1-bc]furan-4-yle [French] [ACD/IUPAC Name]
propanoic acid, 2-methyl-, (1aR,3R,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-(acetyloxy)-3-(3-furanyl)-1a,2,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tetradecahydro-5-hydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxo-3H-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl ester
Propanoic acid, 2-methyl-, (1aR,3S,3aR,4R,5R,5aR,5bR,8aS,10aR,10bR,11aR,11bR)-10a-(acetyloxy)-3-(3-furanyl)-1a,2,3a,4,5,5a,5b,8,8a,9,10a,10b,11,11a-tetradecahydro-5-hydroxy-3a,5b,8a,11a-tetramethyl-8, 11-dioxo-3H-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl ester [ACD/Index Name]
malleastrone A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 669.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 358.5±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 145.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.73
ACD/KOC (pH 5.5): 904.43
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.73
ACD/KOC (pH 7.4): 904.43
Polar Surface Area: 142 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 423.6±5.0 cm3

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