ChemSpider 2D Image | kadsuphilactone B | C30H42O5

kadsuphilactone B

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID28540452

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,3aS,3bS,5aR,10aS,11aS,13aR)-1-{(1R)-1-Hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa [1,8a]naphtho[2,1-c]oxepin-8-on [German] [ACD/IUPAC Name]
(1S,3aS,3bS,5aR,10aS,11aS,13aR)-1-{(1R)-1-Hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa [1,8a]naphtho[2,1-c]oxepin-8-one [ACD/IUPAC Name]
(1S,3aS,3bS,5aR,10aS,11aS,13aR)-1-{(1R)-1-Hydroxy-1-[(2R)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-3a,6,6,13a-tétraméthyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodécahydro-8H-cyclopenta[5,6]cyclopropa [1,8a]naphto[2,1-c]oxépin-8-one [French] [ACD/IUPAC Name]
8H,11H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-8-one, 1-[(1R)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]-1-hydroxyethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-3a,6,6,13a-tetrame thyl-, (1S,3aS,3bS,5aR,10aS,11aS,13aR)- [ACD/Index Name]
kadsuphilactone B
(1S,3aS,3bS,5aR,10aS,11aS,13aR)-1-{(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa
(1S,3aS,3bS,5aR,10aS,11aS,13aR)-1-{(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one
[1,8a]naphtho[2,1-c]oxepin-8-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 208.7±19.4 °C
Index of Refraction: 1.580
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5213.33
ACD/KOC (pH 5.5): 15933.23
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5213.33
ACD/KOC (pH 7.4): 15933.23
Polar Surface Area: 73 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 400.9±5.0 cm3

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