ChemSpider 2D Image | Sesquicillin A | C29H42O5

Sesquicillin A

  • Molecular FormulaC29H42O5
  • Average mass470.641 Da
  • Monoisotopic mass470.303223 Da
  • ChemSpider ID62988017

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,4aS,5S,8aS)-5-[(4-Hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylen-1-(4-methyl-3-penten-1-yl)decahydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
(1R,2R,4aS,5S,8aS)-5-[(4-Hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylene-1-(4-methyl-3-penten-1-yl)decahydro-2-naphthalenyl acetate [ACD/IUPAC Name]
2H-Pyran-2-one, 3-[[(1S,4aS,5R,6R,8aS)-6-(acetyloxy)decahydro-5,8a-dimethyl-2-methylene-5-(4-methyl-3-penten-1-yl)-1-naphthalenyl]methyl]-4-hydroxy-5,6-dimethyl- [ACD/Index Name]
51103-58-3 [RN]
Acétate de (1R,2R,4aS,5S,8aS)-5-[(4-hydroxy-5,6-diméthyl-2-oxo-2H-pyran-3-yl)méthyl]-1,4a-diméthyl-6-méthylène-1-(4-méthyl-3-pentén-1-yl)décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
Sesquicillin A
3-[[(1S,4aS,5R,6R,8aS)-6-(acetyloxy)decahydro-5,8a-dimethyl-2-methylene-5-(4-methyl-3-penten-1-yl)-1-naphthalenyl]methyl]-4-hydroxy-5,6-dimethyl-2H-pyran-2-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.4±6.0 kJ/mol
Flash Point: 169.6±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.25
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 144269.47
ACD/KOC (pH 5.5): 153304.02
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 5470.63
ACD/KOC (pH 7.4): 5813.21
Polar Surface Area: 73 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 426.8±5.0 cm3

Click to predict properties on the Chemicalize site


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