ChemSpider 2D Image | (1R,3aS,4Z,8S,8aS,9S,11S,12R,12aS,13S,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triacetate | C26H38O10

(1R,3aS,4Z,8S,8aS,9S,11S,12R,12aS,13S,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triacetate

  • Molecular FormulaC26H38O10
  • Average mass510.574 Da
  • Monoisotopic mass510.246490 Da
  • ChemSpider ID9873857

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1R,3aS,4Z,8S,8aS,9S,11S,12R,12aS,13S,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triacetate [ACD/IUPAC Name]
(1R,3aS,4Z,8S,8aS,9S,11S,12R,12aS,13S,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[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)-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-11,13a-dihydroxy-1,5,8a,12-tetramethyl-, (1R,3aS,4Z,8S,8aS,9S,11S,12R,12aS,13S,13aS)- [ACD/Index Name]
Triacétate de (1R,3aS,4Z,8S,8aS,9S,11S,12R,12aS,13S,13aS)-11,13a-dihydroxy-1,5,8a,12-tétraméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2-b]furane-8,9,13-triyl e [French] [ACD/IUPAC Name]
pachyclavulide A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 185.5±23.6 °C
Index of Refraction: 1.539
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.57
ACD/KOC (pH 5.5): 236.83
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.57
ACD/KOC (pH 7.4): 236.82
Polar Surface Area: 146 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 403.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement