Found 51 results

Search term: MF = 'C_{31}H_{40}O_{10}'
ChemSpider 2D Image | (1S,2S,3aR,4R,5R,6E,10R,11S,13S,13aR)-11,13-Diacetoxy-3a,4,10-trihydroxy-2,5,8,8-tetramethyl-12-methylene-9-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C31H40O10

(1S,2S,3aR,4R,5R,6E,10R,11S,13S,13aR)-11,13-Diacetoxy-3a,4,10-trihydroxy-2,5,8,8-tetramethyl-12-methylene-9-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate

  • Molecular FormulaC31H40O10
  • Average mass572.643 Da
  • Monoisotopic mass572.262146 Da
  • ChemSpider ID76788777

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3aR,4R,5R,6E,10R,11S,13S,13aR)-11,13-Diacetoxy-3a,4,10-trihydroxy-2,5,8,8-tetramethyl-12-methylen-9-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl-benzoat [German] [ACD/IUPAC Name]
(1S,2S,3aR,4R,5R,6E,10R,11S,13S,13aR)-11,13-Diacetoxy-3a,4,10-trihydroxy-2,5,8,8-tetramethyl-12-methylene-9-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate [ACD/IUPAC Name]
8H-Cyclopentacyclododecen-8-one, 4,6-bis(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,4,5,6,7,9,12,13,13a-dodecahydro-7,13,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylene-, (2S,3S,3aR,4S,6S,7R,10E,12R,13R,13aR) - [ACD/Index Name]
Benzoate de (1S,2S,3aR,4R,5R,6E,10R,11S,13S,13aR)-11,13-diacétoxy-3a,4,10-trihydroxy-2,5,8,8-tétraméthyl-12-méthylène-9-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodécahydro-1H-cyclopenta[12]annulén-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 658.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 204.2±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 374.68
ACD/KOC (pH 5.5): 2420.08
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 374.66
ACD/KOC (pH 7.4): 2419.97
Polar Surface Area: 157 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 450.7±5.0 cm3

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