ChemSpider 2D Image | gagunin P | C36H56O11

gagunin P

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID23342910

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±6.0 kJ/mol
Flash Point: 190.4±25.0 °C
Index of Refraction: 1.518
Molar Refractivity: 172.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 46093.03
ACD/KOC (pH 5.5): 75824.97
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 46092.93
ACD/KOC (pH 7.4): 75824.80
Polar Surface Area: 152 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 570.3±5.0 cm3

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