ChemSpider 2D Image | {(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-Acetoxy-1-[(1R)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl}methyl acetate | C33H54O5

{(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-Acetoxy-1-[(1R)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl}methyl acetate

  • Molecular FormulaC33H54O5
  • Average mass530.779 Da
  • Monoisotopic mass530.397095 Da
  • ChemSpider ID10119215

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

{(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-Acetoxy-1-[(1R)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl}methyl acetate [ACD/IUPAC Name]
{(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-Acetoxy-1-[(1R)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl}methyl-acetat [German] [ACD/IUPAC Name]
3aH-Cyclopenta[a]chrysene-1,3a-dimethanol, 9-(acetyloxy)eicosahydro-α1,5a,5b,8,8,11a-hexamethyl-, 3a-acetate, (α1R,1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)- [ACD/Index Name]
Acétate de {(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acétoxy-1-[(1R)-1-hydroxyéthyl]-5a,5b,8,8,11a-pentaméthylicosahydro-3aH-cyclopenta[a]chrysén-3a-yl}méthyle [French] [ACD/IUPAC Name]

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

ZINC08385525 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 166.8±13.9 °C
Index of Refraction: 1.533
Molar Refractivity: 149.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 439392.66
ACD/KOC (pH 5.5): 380825.63
ACD/LogD (pH 7.4): 7.73
ACD/BCF (pH 7.4): 439392.66
ACD/KOC (pH 7.4): 380825.63
Polar Surface Area: 73 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 482.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement