ChemSpider 2D Image | gagunin L | C32H50O9

gagunin L

  • Molecular FormulaC32H50O9
  • Average mass578.734 Da
  • Monoisotopic mass578.345459 Da
  • ChemSpider ID23342906

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,7-Diacetoxy-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2,6-diyl-dibutanoat [German] [ACD/IUPAC Name]
(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,7-Diacetoxy-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]indene-2,6-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,7-bis(acetyloxy)-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydro-8-hydroxy-3a,5a,9-trimethyl-1-(1-methylethyl)cyclohept[e]indene-2,6-diyl ester [ACD/Index Name]
Dibutanoate de (1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,7-diacétoxy-8-hydroxy-1-isopropyl-3a,5a,9-triméthyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodécahydrocyclohepta[e]indène-2,6-diyle [French] [ACD/IUPAC Name]
gagunin L
(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-4,7-bis(acetyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]indene-2,6-diyl dibutanoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449338/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.0±6.0 kJ/mol
Flash Point: 178.6±25.0 °C
Index of Refraction: 1.519
Molar Refractivity: 152.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14115.29
ACD/KOC (pH 5.5): 32503.92
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14115.25
ACD/KOC (pH 7.4): 32503.85
Polar Surface Area: 125 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 502.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement