ChemSpider 2D Image | (1S,2S,3aR,4S,5S,6Z,9R,11R,12E,13aS)-4,9,11-Triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C33H44O9

(1S,2S,3aR,4S,5S,6Z,9R,11R,12E,13aS)-4,9,11-Triacetoxy-3a-hydroxy-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 FormulaC33H44O9
  • Average mass584.697 Da
  • Monoisotopic mass584.298523 Da
  • ChemSpider ID58134450
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,2S,3aR,4S,5S,6Z,9R,11R,12E,13aS)-4,9,11-Triacetoxy-3a-hydroxy-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,6Z,9R,11R,12E,13aS)-4,9,11-Triacetoxy-3a-hydroxy-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,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S,2S,3aR,4S,5S,6Z,9R,11R,12E,13aS)- [ACD/Index Name]
Benzoate de (1S,2S,3aR,4S,5S,6Z,9R,11R,12E,13aS)-4,9,11-triacétoxy-3a-hydroxy-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

Density: 1.2±0.1 g/cm3
Boiling Point: 624.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 187.1±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 156.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27074.62
ACD/KOC (pH 5.5): 51809.89
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27074.59
ACD/KOC (pH 7.4): 51809.84
Polar Surface Area: 125 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 491.7±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement