ChemSpider 2D Image | (1S,2S,3aR,4S,5S,6E,9S,10R,11S,12E,13aS)-4,11-Diacetoxy-3a,9,10-trihydroxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C31H42O9

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

  • Molecular FormulaC31H42O9
  • Average mass558.660 Da
  • Monoisotopic mass558.282898 Da
  • ChemSpider ID90660549

  • 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,4S,5S,6E,9S,10R,11S,12E,13aS)-4,11-Diacetoxy-3a,9,10-trihydroxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate [ACD/IUPAC Name]
(1S,2S,3aR,4S,5S,6E,9S,10R,11S,12E,13aS)-4,11-Diacetoxy-3a,9,10-trihydroxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl-benzoat [German] [ACD/IUPAC Name]
3aH-Cyclopentacyclododecene-1,3a,4,9,10,11-hexol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,11-diacetate 1-benzoate, (1S,2S,3aR,4S,5S,6E,9S,10R,11S,12E,13aS)- [ACD/Index Name]
Benzoate de (1S,2S,3aR,4S,5S,6E,9S,10R,11S,12E,13aS)-4,11-diacétoxy-3a,9,10-trihydroxy-2,5,8,8,12-pentaméthyl-2,3,3a,4,5,8,9,10,11,13a-décahydro-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: 1.2±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: 190.8±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 677.02
ACD/KOC (pH 5.5): 3696.13
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 677.02
ACD/KOC (pH 7.4): 3696.12
Polar Surface Area: 140 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 452.0±5.0 cm3

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