ChemSpider 2D Image | (1S,2S,3aR,4S,5S,6E,9S,10S,11R,13aS)-4,9,10,11-Tetraacetoxy-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 | C35H46O11

(1S,2S,3aR,4S,5S,6E,9S,10S,11R,13aS)-4,9,10,11-Tetraacetoxy-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 FormulaC35H46O11
  • Average mass642.733 Da
  • Monoisotopic mass642.304016 Da
  • ChemSpider ID28662612

  • 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,10S,11R,13aS)-4,9,10,11-Tetraacetoxy-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,6E,9S,10S,11R,13aS)-4,9,10,11-Tetraacetoxy-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,4,9,10,11-hexol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,10,11-tetraacetate 1-benzoate, (1S,2S,3aR,4S,5S,6E,9S,10S,11R,13aS)- [ACD/Index Name]
Benzoate de (1S,2S,3aR,4S,5S,6E,9S,10S,11R,13aS)-4,9,10,11-tétraacétoxy-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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 649.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 190.9±25.0 °C
Index of Refraction: 1.547
Molar Refractivity: 167.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19475.21
ACD/KOC (pH 5.5): 40925.84
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19475.17
ACD/KOC (pH 7.4): 40925.75
Polar Surface Area: 152 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 527.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement