ChemSpider 2D Image | (1R,2R,3R,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-2,3,4,6-tetrayl tetrabutanoate | C38H60O11

(1R,2R,3R,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-2,3,4,6-tetrayl tetrabutanoate

  • Molecular FormulaC38H60O11
  • Average mass692.876 Da
  • Monoisotopic mass692.413574 Da
  • ChemSpider ID9236615

  • 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-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1,2,3,3a,4,5,5a,6,7,8,10a,10b-dodecahydrocyclohepta[e]inden-2,3,4,6-tetrayl-tetrabutanoat [German] [ACD/IUPAC Name]
(1R,2R,3R,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-2,3,4,6-tetrayl tetrabutanoate [ACD/IUPAC Name]
Butanoic acid, (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)cyclohept[e]indene-2,3,4,6-tetrayl ester [ACD/Index Name]
Tetrabutanoate de (1R,2R,3R,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-2,3,4,6-tétrayle [French] [ACD/IUPAC Name]
(1R,2R,3R,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-2,3,4,6-tetrayl tetrabutanoate
gagunin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499268/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 681.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.4±6.0 kJ/mol
Flash Point: 193.5±25.0 °C
Index of Refraction: 1.517
Molar Refractivity: 182.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 220665.41
ACD/KOC (pH 5.5): 232605.80
ACD/LogD (pH 7.4): 7.33
ACD/BCF (pH 7.4): 220664.69
ACD/KOC (pH 7.4): 232605.03
Polar Surface Area: 152 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 602.3±5.0 cm3

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