ChemSpider 2D Image | (1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-Acetoxy-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]indene-2,4,6-triyl tributanoate | C34H54O9

(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-Acetoxy-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]indene-2,4,6-triyl tributanoate

  • Molecular FormulaC34H54O9
  • Average mass606.787 Da
  • Monoisotopic mass606.376770 Da
  • ChemSpider ID9192674

  • 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)-7-Acetoxy-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2,4,6-triyl-tributanoat [German] [ACD/IUPAC Name]
(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-Acetoxy-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]indene-2,4,6-triyl tributanoate [ACD/IUPAC Name]
Butanoic acid, (1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(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-2,4,6-triyl ester [ACD/Index Name]
Tributanoate de (1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acétoxy-8-hydroxy-1-isopropyl-3a,5a,9-triméthyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodécahydrocyclohepta[e]indène-2,4,6-triyle [French] [ACD/IUPAC Name]
(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(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-2,4,6-triyl tributanoate
gagunin D

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

Density: 1.1±0.1 g/cm3
Boiling Point: 624.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 182.1±25.0 °C
Index of Refraction: 1.517
Molar Refractivity: 161.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75148.58
ACD/KOC (pH 5.5): 107588.16
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75148.41
ACD/KOC (pH 7.4): 107587.93
Polar Surface Area: 125 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 535.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement