ChemSpider 2D Image | (1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-Tetraacetoxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C35H46O10

(1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-Tetraacetoxy-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 FormulaC35H46O10
  • Average mass626.734 Da
  • Monoisotopic mass626.309082 Da
  • ChemSpider ID129302605

  • 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,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-Tetraacetoxy-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,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-Tetraacetoxy-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-, 3a,4,9,11-tetraacetate 1-benzoate, (1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)- [ACD/Index Name]
Benzoate de (1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tétraacétoxy-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: 638.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 259.9±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 165.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 135965.45
ACD/KOC (pH 5.5): 164469.52
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 135965.45
ACD/KOC (pH 7.4): 164469.52
Polar Surface Area: 132 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 529.2±5.0 cm3

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