ChemSpider 2D Image | (1aR,3S,3aR,4R,5R,5aR,5bR,6R,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5,6-dihydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxohexadecahydro-1aH-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]f
uran-4-yl 2-methylpropanoate | C32H40O11

(1aR,3S,3aR,4R,5R,5aR,5bR,6R,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5,6-dihydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxohexadecahydro-1aH-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]f uran-4-yl 2-methylpropanoate

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID23314638
  • 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,6R,8aS,10aR,10bR,11aR,11bR)-10a-(acetyloxy)-3-(furan-3-yl)-5,6-dihydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxohexadecahydro-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,6R,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5,6-dihydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxohexadecahydro-1aH-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]f uran-4-yl 2-methylpropanoate [ACD/IUPAC Name]
(1aR,3S,3aR,4R,5R,5aR,5bR,6R,8aS,10aR,10bR,11aR,11bR)-10a-Acetoxy-3-(3-furyl)-5,6-dihydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxohexadecahydro-1aH-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]f uran-4-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1aR,3S,3aR,4R,5R,5aR,5bR,6R,8aS,10aR,10bR,11aR,11bR)-10a-acétoxy-3-(3-furyl)-5,6-dihydroxy-3a,5b,8a,11a-tétraméthyl-8,11-dioxohexadécahydro-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,6R,8aS,10aR,10bR,11aR,11bR)-10a-(acetyloxy)-3-(3-furanyl)hexadecahydro-5,6-dihydroxy-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,6R,8aS,10aR,10bR,11aR,11bR)-10a-(acetyloxy)-3-(3-furanyl)hexadecahydro-5,6-dihydroxy-3a,5b,8a,11a-tetramethyl-8,11-dioxo-3H-oxireno[2',3']cyclopent a[1',2':7,8]phenanthro[10,1-bc]furan-4-yl ester [ACD/Index Name]
malleastrone C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 693.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 373.2±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 147.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.96
ACD/KOC (pH 5.5): 358.09
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.96
ACD/KOC (pH 7.4): 358.09
Polar Surface Area: 162 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 428.1±5.0 cm3

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