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 (2S)-2-methylbutanoate | C33H40O10

(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 (2S)-2-methylbutanoate

  • Molecular FormulaC33H40O10
  • Average mass596.665 Da
  • Monoisotopic mass596.262146 Da
  • ChemSpider ID23314637

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(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 (2S)-2-methylbutanoate
(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 (2S)-2-methylbutanoate [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-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate 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]
butanoic 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, (2S)-
Butanoic 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-8,1 1-dioxo-3H-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]furan-4-yl ester, (2S)- [ACD/Index Name]
malleastrone B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 677.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 363.7±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 150.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.68
ACD/KOC (pH 5.5): 1629.84
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.68
ACD/KOC (pH 7.4): 1629.84
Polar Surface Area: 142 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 439.6±5.0 cm3

Click to predict properties on the Chemicalize site


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