ChemSpider 2D Image | (1R,3R,3aR,11aS,13bR)-11a-Hydroxy-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 | C32H42O7

(1R,3R,3aR,11aS,13bR)-11a-Hydroxy-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 FormulaC32H42O7
  • Average mass538.672 Da
  • Monoisotopic mass538.293030 Da
  • ChemSpider ID23328640

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3R,3aR,11aS,13bR)-11a-Hydroxy-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,11aS,13bR)-11a-Hydroxy-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,11aS,13bR)-11a-hydroxy-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-11a-hydroxy-3a,11,11,13b-tetramet hyl-, (1R,3R,3aR,11aS,13bR)- [ACD/Index Name]
(1R,3R,3aR,11aS,13bR)-11a-hydroxy-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 G
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL502493/
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-11a-hydroxy-3a,11,11,13b-tetramethyl-, (1R,3R,3aR,11aS,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: 722.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.5±6.0 kJ/mol
Flash Point: 231.0±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 145.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2209.86
ACD/KOC (pH 5.5): 8619.72
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2209.86
ACD/KOC (pH 7.4): 8619.70
Polar Surface Area: 99 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 440.0±5.0 cm3

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