ChemSpider 2D Image | 4-[(5''R,7''R,8''R,9''S,10''S,12''S,13''R,14''S)-7'',12''-Diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoic acid | C34H52O10

4-[(5''R,7''R,8''R,9''S,10''S,12''S,13''R,14''S)-7'',12''-Diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoic acid

  • Molecular FormulaC34H52O10
  • Average mass620.771 Da
  • Monoisotopic mass620.356018 Da
  • ChemSpider ID31106759

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

4-[(5''R,7''R,8''R,9''S,10''S,12''S,13''R,14''S)-7'',12''-Diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoic acid [ACD/IUPAC Name]
Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-[3H]cyclopenta[a]phenanthrene]-17''-butanoic acid, 7'',12''-bis(acetyloxy)hexadecahydro-γ,10'',13''-trimethyl-, (5''R,7''R,8''R,9''S,10''S,12''S, 13''R,14''S)- [ACD/Index 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: 666.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±6.0 kJ/mol
Flash Point: 201.0±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 4064.27
ACD/KOC (pH 5.5): 7827.51
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 64.94
ACD/KOC (pH 7.4): 125.06
Polar Surface Area: 127 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 500.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement