ChemSpider 2D Image | (2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aS,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-5-ethoxy-11-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho [2',1':4,5]indeno[1,7a-c]furan-8(11H)-one | C30H40O7

(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aS,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-5-ethoxy-11-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho [2',1':4,5]indeno[1,7a-c]furan-8(11H)-one

  • Molecular FormulaC30H40O7
  • Average mass512.634 Da
  • Monoisotopic mass512.277405 Da
  • ChemSpider ID8611871

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aS,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-5-ethoxy-11-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho [2',1':4,5]indeno[1,7a-c]furan-8(11H)-on [German] [ACD/IUPAC Name]
(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aS,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-5-ethoxy-11-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho [2',1':4,5]indeno[1,7a-c]furan-8(11H)-one [ACD/IUPAC Name]
(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aS,13bS)-3-[(2R)-4,5-Diméthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-5-éthoxy-11-hydroxy-3,7b-diméthyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodécahydrooxiréno[4',4a']naphto[ 2',1':4,5]indéno[1,7a-c]furan-8(11H)-one [French] [ACD/IUPAC Name]
5H-Oxireno[4',4a']naphth[2',1':4,5]indeno[1,7a-c]furan-8(11H)-one, 3-[(2R)-3,6-dihydro-4,5-dimethyl-6-oxo-2H-pyran-2-yl]-5-ethoxy-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydro-11-hydroxy-3,7b-dimethyl -, (2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aS,13bS)- [ACD/Index Name]
rel-(17S,20R,22R)-5β,6β:18,20-diepoxy-4β-hydroxy-18-ethoxy-1-oxowitha-2,24-dienolide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 694.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.4±6.0 kJ/mol
Flash Point: 227.5±25.0 °C
Index of Refraction: 1.596
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.95
ACD/KOC (pH 5.5): 779.37
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.95
ACD/KOC (pH 7.4): 779.37
Polar Surface Area: 95 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 395.5±5.0 cm3

Click to predict properties on the Chemicalize site


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