ChemSpider 2D Image | schisanlactone A | C30H40O4

schisanlactone A

  • Molecular FormulaC30H40O4
  • Average mass464.636 Da
  • Monoisotopic mass464.292664 Da
  • ChemSpider ID23328639

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(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}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-on [German] [ACD/IUPAC Name]
(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}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one [ACD/IUPAC Name]
(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}-2,3,3a,4,5,11,11a,12,13,13b-décahydroindéno[5',4':4,5]cyclohepta[1,2-c]oxépin-9(1H)-one [French] [ACD/IUPAC Name]
Indeno[5',4':4,5]cyclohept[1,2-c]oxepin-9(1H)-one, 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-, (3R,3aR,11aR,13bR)- [ACD/Index Name]
schisanlactone A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487866/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 655.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 333.5±29.9 °C
Index of Refraction: 1.567
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 80741.87
ACD/KOC (pH 5.5): 113261.15
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80741.87
ACD/KOC (pH 7.4): 113261.15
Polar Surface Area: 53 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 407.5±5.0 cm3

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