ChemSpider 2D Image | (2R,3S,3aS,4E,6R,8R,11E,13aR)-3,8-Diacetoxy-13a-hydroxy-2,5,9,9,12-pentamethyl-13-oxo-2,3,3a,6,7,8,9,10,13,13a-decahydro-1H-cyclopenta[12]annulen-6-yl benzoate | C31H40O8

(2R,3S,3aS,4E,6R,8R,11E,13aR)-3,8-Diacetoxy-13a-hydroxy-2,5,9,9,12-pentamethyl-13-oxo-2,3,3a,6,7,8,9,10,13,13a-decahydro-1H-cyclopenta[12]annulen-6-yl benzoate

  • Molecular FormulaC31H40O8
  • Average mass540.644 Da
  • Monoisotopic mass540.272339 Da
  • ChemSpider ID8545504

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3S,3aS,4E,6R,8R,11E,13aR)-3,8-Diacetoxy-13a-hydroxy-2,5,9,9,12-pentamethyl-13-oxo-2,3,3a,6,7,8,9,10,13,13a-decahydro-1H-cyclopenta[12]annulen-6-yl benzoate [ACD/IUPAC Name]
(2R,3S,3aS,4E,6R,8R,11E,13aR)-3,8-Diacetoxy-13a-hydroxy-2,5,9,9,12-pentamethyl-13-oxo-2,3,3a,6,7,8,9,10,13,13a-decahydro-1H-cyclopenta[12]annulen-6-yl-benzoat [German] [ACD/IUPAC Name]
4H-Cyclopentacyclododecen-4-one, 1,9-bis(acetyloxy)-11-(benzoyloxy)-1,2,3,3a,7,8,9,10,11,13a-decahydro-3a-hydroxy-2,5,8,8,12-pentamethyl-, (1S,2R,3aR,5E,9R,11R,12E,13aS)- [ACD/Index Name]
Benzoate de (2R,3S,3aS,4E,6R,8R,11E,13aR)-3,8-diacétoxy-13a-hydroxy-2,5,9,9,12-pentaméthyl-13-oxo-2,3,3a,6,7,8,9,10,13,13a-décahydro-1H-cyclopenta[12]annulén-6-yle [French] [ACD/IUPAC Name]
(2R,3S,3aS,4E,6R,8R,11E,13aR)-3,8-bis(acetyloxy)-13a-hydroxy-2,5,9,9,12-pentamethyl-13-oxo-2,3,3a,6,7,8,9,10,13,13a-decahydro-1H-cyclopenta[12]annulen-6-yl benzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL488000/
pubescene D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 192.6±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 144.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10589.69
ACD/KOC (pH 5.5): 26460.66
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10589.29
ACD/KOC (pH 7.4): 26459.68
Polar Surface Area: 116 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 452.3±5.0 cm3

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