ChemSpider 2D Image | pachyclavulide C | C28H36O11

pachyclavulide C

  • Molecular FormulaC28H36O11
  • Average mass548.579 Da
  • Monoisotopic mass548.225769 Da
  • ChemSpider ID9723242

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-5-(Acetoxymethyl)-13a-hydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,12a,13,13a-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triacetate [ACD/IUPAC Name]
(1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-5-(Acetoxymethyl)-13a-hydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,12a,13,13a-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl-triacetat [German] [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 8,9,13-tris(acetyloxy)-5-[(acetyloxy)methyl]-3a,8,8a,9,10,12a,13,13a-octahydro-13a-hydroxy-1,8a,12-trimethyl-, (1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)- [ACD/Index Name]
pachyclavulide C
Triacétate de (1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-5-(acétoxyméthyl)-13a-hydroxy-1,8a,12-triméthyl-2-oxo-1,2,3a,8,8a,9,10,12a,13,13a-décahydrobenzo[4,5]cyclodéca[1,2-b]furane-8,9,13-triyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 192.1±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.77
ACD/KOC (pH 5.5): 459.38
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.76
ACD/KOC (pH 7.4): 459.34
Polar Surface Area: 152 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 426.1±5.0 cm3

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