ChemSpider 2D Image | (5aR,7aR,8R,10aR,12aS)-8-{(1S)-1-[(2R,3S)-3-Hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,1,7a,10a-tetramethyl-3-oxo-4,5,6,7,7a,8,9,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2 ,1-c]oxepin-5a(3H)-yl acetate | C31H44O7

(5aR,7aR,8R,10aR,12aS)-8-{(1S)-1-[(2R,3S)-3-Hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,1,7a,10a-tetramethyl-3-oxo-4,5,6,7,7a,8,9,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2 ,1-c]oxepin-5a(3H)-yl acetate

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID128441613

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5aR,7aR,8R,10aR,12aS)-8-{(1S)-1-[(2R,3S)-3-Hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,1,7a,10a-tetramethyl-3-oxo-4,5,6,7,7a,8,9,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2 ,1-c]oxepin-5a(3H)-yl acetate [ACD/IUPAC Name]
(5aR,7aR,8R,10aR,12aS)-8-{(1S)-1-[(2R,3S)-3-Hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,1,7a,10a-tetramethyl-3-oxo-4,5,6,7,7a,8,9,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[5,6]naphtho[2 ,1-c]oxepin-5a(3H)-yl-acetat [German] [ACD/IUPAC Name]
3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 5a-(acetyloxy)-8-[(1S)-1-[(2R,3S)-3,6-dihydro-3-hydroxy-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,4,5,5a,6,7,7a,8,9,10,10a,11,12,12a-tetradecahydro-1,1,7a,10a- tetramethyl-, (5aR,7aR,8R,10aR,12aS)- [ACD/Index Name]
Acétate de (5aR,7aR,8R,10aR,12aS)-8-{(1S)-1-[(2R,3S)-3-hydroxy-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-1,1,7a,10a-tétraméthyl-3-oxo-4,5,6,7,7a,8,9,10,10a,11,12,12a-dodécahydro-1H-cyclopenta[5, 6]naphto[2,1-c]oxépin-5a(3H)-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4516845/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 671.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 112.8±6.0 kJ/mol
Flash Point: 212.9±25.0 °C
Index of Refraction: 1.560
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6729.04
ACD/KOC (pH 5.5): 19126.70
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6728.87
ACD/KOC (pH 7.4): 19126.22
Polar Surface Area: 99 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 438.0±5.0 cm3

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