ChemSpider 2D Image | pachyclavulide F | C28H37ClO10

pachyclavulide F

  • Molecular FormulaC28H37ClO10
  • Average mass569.040 Da
  • Monoisotopic mass568.207520 Da
  • ChemSpider ID23076797
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,3aR,4S,6Z,8S,8aS,11R,12S,12aS,13S,13aR)-11,13-Diacetoxy-4-chlor-12,13a-dihydroxy-1,8a,12-trimethyl-5-methylen-2-oxo-1,2,3a,4,5,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl butyrat [German] [ACD/IUPAC Name]
(1R,3aR,4S,6Z,8S,8aS,11R,12S,12aS,13S,13aR)-11,13-Diacetoxy-4-chloro-12,13a-dihydroxy-1,8a,12-trimethyl-5-methylene-2-oxo-1,2,3a,4,5,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8- yl butyrate [ACD/IUPAC Name]
Butanoic acid, (1R,3aR,4S,6Z,8S,8aS,11R,12S,12aS,13S,13aR)-11,13-bis(acetyloxy)-4-chloro-1,2,3a,4,5,8,8a,11,12,12a,13,13a-dodecahydro-12,13a-dihydroxy-1,8a,12-trimethyl-5-methylene-2-oxobenzo[4,5]cycl odeca[1,2-b]furan-8-yl ester [ACD/Index Name]
Butyrate de (1R,3aR,4S,6Z,8S,8aS,11R,12S,12aS,13S,13aR)-11,13-diacétoxy-4-chloro-12,13a-dihydroxy-1,8a,12-triméthyl-5-méthylène-2-oxo-1,2,3a,4,5,8,8a,11,12,12a,13,13a-dodécahydrobenzo[4,5]cyclodéca[1, 2-b]furan-8-yle [French] [ACD/IUPAC Name]
pachyclavulide F

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 632.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 336.0±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.30
ACD/KOC (pH 5.5): 1015.07
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.28
ACD/KOC (pH 7.4): 1014.88
Polar Surface Area: 146 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 434.9±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement