ChemSpider 2D Image | (1R,3aR,4S,8S,8aS,9S,11R,12R,12aS,13S,13aR)-9,13-Diacetoxy-4-chloro-13a-hydroxy-8-(isobutyryloxy)-1,8a-dimethyl-5-methylene-2-oxotetradecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxiran]-1 1-yl 3-methylbutanoate | C33H47ClO12

(1R,3aR,4S,8S,8aS,9S,11R,12R,12aS,13S,13aR)-9,13-Diacetoxy-4-chloro-13a-hydroxy-8-(isobutyryloxy)-1,8a-dimethyl-5-methylene-2-oxotetradecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxiran]-1 1-yl 3-methylbutanoate

  • Molecular FormulaC33H47ClO12
  • Average mass671.172 Da
  • Monoisotopic mass670.275635 Da
  • ChemSpider ID7827835

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aR,4S,8S,8aS,9S,11R,12R,12aS,13S,13aR)-9,13-Diacetoxy-4-chloro-13a-hydroxy-8-(isobutyryloxy)-1,8a-dimethyl-5-methylene-2-oxotetradecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxiran]-1 1-yl 3-methylbutanoate [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,3aR,4S,8S,8aS,9S,11R,12R,12aS,13S,13aR)-9,13-bis(acetyloxy)-4-chlorotetradecahydro-13a-hydroxy-1,8a-dimethyl-5-methylene-8-(2-methyl-1-oxopropoxy)-2-oxospiro[benzo[4,5]cy clodeca[1,2-b]furan-12(2H),2'-oxiran]-11-yl ester [ACD/Index Name]
juncenolide F

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.5±6.0 kJ/mol
Flash Point: 370.4±31.5 °C
Index of Refraction: 1.537
Molar Refractivity: 163.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.55
ACD/KOC (pH 5.5): 2488.43
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 389.47
ACD/KOC (pH 7.4): 2487.94
Polar Surface Area: 164 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 522.9±5.0 cm3

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