ChemSpider 2D Image | (1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-Acetoxy-3,4,6-tris(butyryloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2-yl 3-methylbutanoate | C39H62O11

(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-Acetoxy-3,4,6-tris(butyryloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2-yl 3-methylbutanoate

  • Molecular FormulaC39H62O11
  • Average mass706.903 Da
  • Monoisotopic mass706.429199 Da
  • ChemSpider ID9989185

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-Acetoxy-3,4,6-tris(butyryloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2-yl 3-methylbutanoate [ACD/IUPAC Name]
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-Acetoxy-3,4,6-tris(butyryloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acétoxy-3,4,6-tris(butyryloxy)-8-hydroxy-1-isopropyl-3a,5a,9-triméthyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodécahydrocyclohepta[e]indén-2-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,2R,3R,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)-3,4,6-tris(1-oxobutoxy)cyclohep t[e]inden-2-yl ester [ACD/Index Name]
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2-yl 3-methylbutanoate
butanoic acid, 3-methyl-, (1R,2R,3R,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)-3,4,6-tris(1-oxobutoxy)cyclohept[e]inden-2-yl ester
gagunin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 688.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.4±6.0 kJ/mol
Flash Point: 193.8±25.0 °C
Index of Refraction: 1.515
Molar Refractivity: 186.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 388943.63
ACD/KOC (pH 5.5): 348990.63
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 388942.34
ACD/KOC (pH 7.4): 348989.50
Polar Surface Area: 152 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 619.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement