ChemSpider 2D Image | (1R,3R,3aR,11aR,13bR)-3a,11,11,13b-Tetramethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -1-yl acetate | C32H42O6

(1R,3R,3aR,11aR,13bR)-3a,11,11,13b-Tetramethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -1-yl acetate

  • Molecular FormulaC32H42O6
  • Average mass522.672 Da
  • Monoisotopic mass522.298157 Da
  • ChemSpider ID23328584

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3R,3aR,11aR,13bR)-3a,11,11,13b-Tetramethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -1-yl acetate [ACD/IUPAC Name]
(1R,3R,3aR,11aR,13bR)-3a,11,11,13b-Tetramethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin -1-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1R,3R,3aR,11aR,13bR)-3a,11,11,13b-tétraméthyl-3-{(1S)-1-[(2R)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodécahydroindéno[5',4':4,5]cyclohepta[1 ,2-c]oxépin-1-yle [French] [ACD/IUPAC Name]
Indeno[5',4':4,5]cyclohept[1,2-c]oxepin-9(1H)-one, 1-(acetyloxy)-3-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-2,3,3a,4,5,11,11a,12,13,13b-decahydro-3a,11,11,13b-tetramethyl-, (1R,3R ,3aR,11aR,13bR)- [ACD/Index Name]
(1R,3R,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-1-yl acetate
colossolactone E
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL446772/
indeno[5',4':4,5]cyclohept[1,2-c]oxepin-9(1H)-one, 1-(acetyloxy)-3-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-2,3,3a,4,5,11,11a,12,13,13b-decahydro-3a,11,11,13b-tetramethyl-, (1R,3R,3aR,11aR,13bR)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 288.9±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 144.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17017.77
ACD/KOC (pH 5.5): 37159.29
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17017.77
ACD/KOC (pH 7.4): 37159.29
Polar Surface Area: 79 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 443.0±5.0 cm3

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